4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide

C55H61F3N16O2 — CID 129125736

IUPAC4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESCC1=CC(C2(F)CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)N(C)C(Nc2cc(C)n(Cc3cc(Nc4cc(C)[nH]n4)nc(C4=CCC(C(=O)N[C@@H](C)c5ccc(-n6cc(F)cn6)nc5)CC4)c3)n2)=C1
InChIInChI=1S/C55H61F3N16O2/c1-32-19-46(55(58)17-15-40(16-18-55)54(76)64-36(5)42-12-14-51(60-26-42)74-31-44(57)28-62-74)71(6)52(20-32)67-49-22-34(3)72(70-49)29-37-23-45(65-47(24-37)66-48-21-33(2)68-69-48)38-7-9-39(10-8-38)53(75)63-35(4)41-11-13-50(59-25-41)73-30-43(56)27-61-73/h7,11-14,19-28,30-31,35-36,39-40,46H,8-10,15-18,29H2,1-6H3,(H,63,75)(H,64,76)(H,67,70)(H2,65,66,68,69)/t35-,36-,39?,40?,46?,55?/m0/s1
InChIKeyXIBWVBOXXMGKPA-QSTZCUJJSA-N
MW1035.20 g/mol
LogP9.20
Rot. Bonds16

About 4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide

4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 129125736) has the molecular formula C55H61F3N16O2 and a molecular weight of 1035.20 g/mol. Its IUPAC name is 4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID129125736
Molecular FormulaC55H61F3N16O2
Molecular Weight1035.20 g/mol
Exact Mass1034.51
IUPAC Name4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESCC1=CC(C2(F)CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)N(C)C(Nc2cc(C)n(Cc3cc(Nc4cc(C)[nH]n4)nc(C4=CCC(C(=O)N[C@@H](C)c5ccc(-n6cc(F)cn6)nc5)CC4)c3)n2)=C1
InChIInChI=1S/C55H61F3N16O2/c1-32-19-46(55(58)17-15-40(16-18-55)54(76)64-36(5)42-12-14-51(60-26-42)74-31-44(57)28-62-74)71(6)52(20-32)67-49-22-34(3)72(70-49)29-37-23-45(65-47(24-37)66-48-21-33(2)68-69-48)38-7-9-39(10-8-38)53(75)63-35(4)41-11-13-50(59-25-41)73-30-43(56)27-61-73/h7,11-14,19-28,30-31,35-36,39-40,46H,8-10,15-18,29H2,1-6H3,(H,63,75)(H,64,76)(H,67,70)(H2,65,66,68,69)/t35-,36-,39?,40?,46?,55?/m0/s1
InChIKeyXIBWVBOXXMGKPA-QSTZCUJJSA-N
XLogP9.20
TPSA206.31 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.20
LogP ≤ 59.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide (CID 129125736) is 4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide is CC1=CC(C2(F)CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)N(C)C(Nc2cc(C)n(Cc3cc(Nc4cc(C)[nH]n4)nc(C4=CCC(C(=O)N[C@@H](C)c5ccc(-n6cc(F)cn6)nc5)CC4)c3)n2)=C1.
What is the InChIKey of 4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is XIBWVBOXXMGKPA-QSTZCUJJSA-N. The full InChI is InChI=1S/C55H61F3N16O2/c1-32-19-46(55(58)17-15-40(16-18-55)54(76)64-36(5)42-12-14-51(60-26-42)74-31-44(57)28-62-74)71(6)52(20-32)67-49-22-34(3)72(70-49)29-37-23-45(65-47(24-37)66-48-21-33(2)68-69-48)38-7-9-39(10-8-38)53(75)63-35(4)41-11-13-50(59-25-41)73-30-43(56)27-61-73/h7,11-14,19-28,30-31,35-36,39-40,46H,8-10,15-18,29H2,1-6H3,(H,63,75)(H,64,76)(H,67,70)(H2,65,66,68,69)/t35-,36-,39?,40?,46?,55?/m0/s1.
What are the key properties of 4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide?
4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 1035.20 g/mol, XLogP of 9.20, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[[2-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-1,4-dimethyl-2H-pyridin-6-yl]amino]-5-methylpyrazol-1-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 129125736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).