4-[4-[[3-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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

C54H57F3N16O2 — CID 164967070

IUPAC4-[4-[[3-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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
SMILESCc1cc(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)nc(C2(F)CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)c1
InChIInChI=1S/C54H57F3N16O2/c1-31-18-45(54(57)16-14-39(15-17-54)53(75)63-35(5)41-11-13-51(59-25-41)73-30-43(56)27-61-73)65-46(19-31)67-49-21-33(3)71(70-49)28-36-22-44(64-47(23-36)66-48-20-32(2)68-69-48)37-6-8-38(9-7-37)52(74)62-34(4)40-10-12-50(58-24-40)72-29-42(55)26-60-72/h6,10-13,18-27,29-30,34-35,38-39H,7-9,14-17,28H2,1-5H3,(H,62,74)(H,63,75)(H,65,67,70)(H2,64,66,68,69)/t34-,35-,38?,39?,54?/m0/s1
InChIKeyCPVUSRUAFHNVMB-QSSVEDEJSA-N
MW1019.15 g/mol
LogP9.59
Rot. Bonds16

About 4-[4-[[3-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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 164967070) has the molecular formula C54H57F3N16O2 and a molecular weight of 1019.15 g/mol. Its IUPAC name is 4-[4-[[3-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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 CID164967070
Molecular FormulaC54H57F3N16O2
Molecular Weight1019.15 g/mol
Exact Mass1018.48
IUPAC Name4-[4-[[3-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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
SMILESCc1cc(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)nc(C2(F)CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)c1
InChIInChI=1S/C54H57F3N16O2/c1-31-18-45(54(57)16-14-39(15-17-54)53(75)63-35(5)41-11-13-51(59-25-41)73-30-43(56)27-61-73)65-46(19-31)67-49-21-33(3)71(70-49)28-36-22-44(64-47(23-36)66-48-20-32(2)68-69-48)37-6-8-38(9-7-37)52(74)62-34(4)40-10-12-50(58-24-40)72-29-42(55)26-60-72/h6,10-13,18-27,29-30,34-35,38-39H,7-9,14-17,28H2,1-5H3,(H,62,74)(H,63,75)(H,65,67,70)(H2,64,66,68,69)/t34-,35-,38?,39?,54?/m0/s1
InChIKeyCPVUSRUAFHNVMB-QSSVEDEJSA-N
XLogP9.59
TPSA215.96 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.15
LogP ≤ 59.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 4-[4-[[3-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177021
2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one
CID 155177171
2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 146635722
2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177044
2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 155177262
2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 164616432
1-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-pyrazolidin-4-ylphenyl)ethanone
CID 119098926
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(3-phenylpyrazolidin-4-yl)methanone
CID 119098953
4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
CID 129088597
N-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
CID 154827268
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
CID 154827271
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
CID 154827272

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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 164967070) is 4-[4-[[3-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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 Cc1cc(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)nc(C2(F)CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)c1.
What is the InChIKey of 4-[4-[[3-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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 CPVUSRUAFHNVMB-QSSVEDEJSA-N. The full InChI is InChI=1S/C54H57F3N16O2/c1-31-18-45(54(57)16-14-39(15-17-54)53(75)63-35(5)41-11-13-51(59-25-41)73-30-43(56)27-61-73)65-46(19-31)67-49-21-33(3)71(70-49)28-36-22-44(64-47(23-36)66-48-20-32(2)68-69-48)37-6-8-38(9-7-37)52(74)62-34(4)40-10-12-50(58-24-40)72-29-42(55)26-60-72/h6,10-13,18-27,29-30,34-35,38-39H,7-9,14-17,28H2,1-5H3,(H,62,74)(H,63,75)(H,65,67,70)(H2,64,66,68,69)/t34-,35-,38?,39?,54?/m0/s1.
What are the key properties of 4-[4-[[3-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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 1019.15 g/mol, XLogP of 9.59, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]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 164967070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).