N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide

C86H102F15N23O6 — CID 170397248

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide
SMILESCCN(C)c1cc2nc([C@@H](NC(=O)c3cc(C4CC4N(C)c4cc5nc([C@@H](NC(=O)c6cc(Cc7cc8nc([C@@H](NC(=O)c9ccnn9CC)C9CCC(F)(F)CC9)cn8nc7CC7C[C@H](C(F)(F)F)CNC7=O)nn6CC)C6CCC(F)(F)CC6)cn5nc4CC4C[C@@H](C(F)(F)F)CNC4=O)nn3CC)C3CCC(F)(F)CC3)cn2nc1CC1C[C@@H](C(F)(F)F)CNC1=O
InChIInChI=1S/C86H102F15N23O6/c1-7-117(5)65-36-70-107-61(42-123(70)115-58(65)30-49-26-52(85(96,97)98)39-103-76(49)126)74(46-15-22-83(91,92)23-16-46)111-80(130)68-35-57(114-121(68)10-4)55-34-64(55)118(6)66-37-71-108-62(43-124(71)116-59(66)31-50-27-53(86(99,100)101)40-104-77(50)127)73(45-13-20-82(89,90)21-14-45)110-79(129)67-33-54(112-120(67)9-3)28-47-32-69-106-60(41-122(69)113-56(47)29-48-25-51(84(93,94)95)38-102-75(48)125)72(44-11-18-81(87,88)19-12-44)109-78(128)63-17-24-105-119(63)8-2/h17,24,32-33,35-37,41-46,48-53,55,64,72-74H,7-16,18-23,25-31,34,38-40H2,1-6H3,(H,102,125)(H,103,126)(H,104,127)(H,109,128)(H,110,129)(H,111,130)/t48?,49?,50?,51-,52+,53+,55?,64?,72-,73-,74-/m0/s1
InChIKeySUOVOJKFMHTVOP-LMSXBVONSA-N
MW1838.89 g/mol
LogP12.96
Rot. Bonds28

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide (PubChem CID 170397248) has the molecular formula C86H102F15N23O6 and a molecular weight of 1838.89 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide
PubChem CID170397248
Molecular FormulaC86H102F15N23O6
Molecular Weight1838.89 g/mol
Exact Mass1837.81
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide
SMILESCCN(C)c1cc2nc([C@@H](NC(=O)c3cc(C4CC4N(C)c4cc5nc([C@@H](NC(=O)c6cc(Cc7cc8nc([C@@H](NC(=O)c9ccnn9CC)C9CCC(F)(F)CC9)cn8nc7CC7C[C@H](C(F)(F)F)CNC7=O)nn6CC)C6CCC(F)(F)CC6)cn5nc4CC4C[C@@H](C(F)(F)F)CNC4=O)nn3CC)C3CCC(F)(F)CC3)cn2nc1CC1C[C@@H](C(F)(F)F)CNC1=O
InChIInChI=1S/C86H102F15N23O6/c1-7-117(5)65-36-70-107-61(42-123(70)115-58(65)30-49-26-52(85(96,97)98)39-103-76(49)126)74(46-15-22-83(91,92)23-16-46)111-80(130)68-35-57(114-121(68)10-4)55-34-64(55)118(6)66-37-71-108-62(43-124(71)116-59(66)31-50-27-53(86(99,100)101)40-104-77(50)127)73(45-13-20-82(89,90)21-14-45)110-79(129)67-33-54(112-120(67)9-3)28-47-32-69-106-60(41-122(69)113-56(47)29-48-25-51(84(93,94)95)38-102-75(48)125)72(44-11-18-81(87,88)19-12-44)109-78(128)63-17-24-105-119(63)8-2/h17,24,32-33,35-37,41-46,48-53,55,64,72-74H,7-16,18-23,25-31,34,38-40H2,1-6H3,(H,102,125)(H,103,126)(H,104,127)(H,109,128)(H,110,129)(H,111,130)/t48?,49?,50?,51-,52+,53+,55?,64?,72-,73-,74-/m0/s1
InChIKeySUOVOJKFMHTVOP-LMSXBVONSA-N
XLogP12.96
TPSA325.11 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001838.89
LogP ≤ 512.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide (CID 170397248) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide is CCN(C)c1cc2nc([C@@H](NC(=O)c3cc(C4CC4N(C)c4cc5nc([C@@H](NC(=O)c6cc(Cc7cc8nc([C@@H](NC(=O)c9ccnn9CC)C9CCC(F)(F)CC9)cn8nc7CC7C[C@H](C(F)(F)F)CNC7=O)nn6CC)C6CCC(F)(F)CC6)cn5nc4CC4C[C@@H](C(F)(F)F)CNC4=O)nn3CC)C3CCC(F)(F)CC3)cn2nc1CC1C[C@@H](C(F)(F)F)CNC1=O.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide?
The InChIKey is SUOVOJKFMHTVOP-LMSXBVONSA-N. The full InChI is InChI=1S/C86H102F15N23O6/c1-7-117(5)65-36-70-107-61(42-123(70)115-58(65)30-49-26-52(85(96,97)98)39-103-76(49)126)74(46-15-22-83(91,92)23-16-46)111-80(130)68-35-57(114-121(68)10-4)55-34-64(55)118(6)66-37-71-108-62(43-124(71)116-59(66)31-50-27-53(86(99,100)101)40-104-77(50)127)73(45-13-20-82(89,90)21-14-45)110-79(129)67-33-54(112-120(67)9-3)28-47-32-69-106-60(41-122(69)113-56(47)29-48-25-51(84(93,94)95)38-102-75(48)125)72(44-11-18-81(87,88)19-12-44)109-78(128)63-17-24-105-119(63)8-2/h17,24,32-33,35-37,41-46,48-53,55,64,72-74H,7-16,18-23,25-31,34,38-40H2,1-6H3,(H,102,125)(H,103,126)(H,104,127)(H,109,128)(H,110,129)(H,111,130)/t48?,49?,50?,51-,52+,53+,55?,64?,72-,73-,74-/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide has a molecular weight of 1838.89 g/mol, XLogP of 12.96, 28 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[2-[5-[[(S)-(4,4-difluorocyclohexyl)-[7-[ethyl(methyl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamoyl]-1-ethylpyrazol-3-yl]cyclopropyl]-methylamino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 170397248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).