4-[4-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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

C54H59F3N16O2 — CID 145307270

IUPAC4-[4-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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(Nc2cc(C)cc(C3(F)CCC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)CC3)n2)NN1Cc1cc(Nc2cc(C)[nH]n2)nc(C2=CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)c1
InChIInChI=1S/C54H59F3N16O2/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/h6,10-13,18-27,29-30,34-35,38-39,49,70H,7-9,14-17,28H2,1-5H3,(H,62,74)(H,63,75)(H,65,67)(H2,64,66,68,69)/t34-,35-,38?,39?,49?,54?/m0/s1
InChIKeyQXKLLYBKDAPODB-MMSGOAPASA-N
MW1021.17 g/mol
LogP8.96
Rot. Bonds16

About 4-[4-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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 145307270) has the molecular formula C54H59F3N16O2 and a molecular weight of 1021.17 g/mol. Its IUPAC name is 4-[4-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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 CID145307270
Molecular FormulaC54H59F3N16O2
Molecular Weight1021.17 g/mol
Exact Mass1020.50
IUPAC Name4-[4-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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(Nc2cc(C)cc(C3(F)CCC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)CC3)n2)NN1Cc1cc(Nc2cc(C)[nH]n2)nc(C2=CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)c1
InChIInChI=1S/C54H59F3N16O2/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/h6,10-13,18-27,29-30,34-35,38-39,49,70H,7-9,14-17,28H2,1-5H3,(H,62,74)(H,63,75)(H,65,67)(H2,64,66,68,69)/t34-,35-,38?,39?,49?,54?/m0/s1
InChIKeyQXKLLYBKDAPODB-MMSGOAPASA-N
XLogP8.96
TPSA213.41 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001021.17
LogP ≤ 58.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 4-[4-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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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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-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone
CID 162649049
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
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 166628713
N-(2-fluorophenyl)-2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 166632933
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-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 119098954

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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 145307270) is 4-[4-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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(Nc2cc(C)cc(C3(F)CCC(C(=O)N[C@@H](C)c4ccc(-n5cc(F)cn5)nc4)CC3)n2)NN1Cc1cc(Nc2cc(C)[nH]n2)nc(C2=CCC(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)CC2)c1.
What is the InChIKey of 4-[4-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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 QXKLLYBKDAPODB-MMSGOAPASA-N. The full InChI is InChI=1S/C54H59F3N16O2/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/h6,10-13,18-27,29-30,34-35,38-39,49,70H,7-9,14-17,28H2,1-5H3,(H,62,74)(H,63,75)(H,65,67)(H2,64,66,68,69)/t34-,35-,38?,39?,49?,54?/m0/s1.
What are the key properties of 4-[4-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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 1021.17 g/mol, XLogP of 8.96, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[[6-[1-fluoro-4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamoyl]cyclohexyl]-4-methyl-2-pyridinyl]amino]-3-methyl-1,5-dihydropyrazol-2-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 145307270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).