4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide

C28H29F2N9O2 — CID 164829926

IUPAC4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1
InChIInChI=1S/C28H29F2N9O2/c1-16-10-23(38-37-16)35-26-22(30)11-20(12-31)25(36-26)18-6-8-28(41-3,9-7-18)27(40)34-17(2)19-4-5-24(32-13-19)39-15-21(29)14-33-39/h4-5,10-11,13-15,17-18H,6-9H2,1-3H3,(H,34,40)(H2,35,36,37,38)/t17-,18?,28?/m0/s1
InChIKeyWHWIVRAKGCFXMF-FESOMXASSA-N
MW561.60 g/mol
LogP4.51
Rot. Bonds8

About 4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide

4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide (PubChem CID 164829926) has the molecular formula C28H29F2N9O2 and a molecular weight of 561.60 g/mol. Its IUPAC name is 4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
PubChem CID164829926
Molecular FormulaC28H29F2N9O2
Molecular Weight561.60 g/mol
Exact Mass561.24
IUPAC Name4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1
InChIInChI=1S/C28H29F2N9O2/c1-16-10-23(38-37-16)35-26-22(30)11-20(12-31)25(36-26)18-6-8-28(41-3,9-7-18)27(40)34-17(2)19-4-5-24(32-13-19)39-15-21(29)14-33-39/h4-5,10-11,13-15,17-18H,6-9H2,1-3H3,(H,34,40)(H2,35,36,37,38)/t17-,18?,28?/m0/s1
InChIKeyWHWIVRAKGCFXMF-FESOMXASSA-N
XLogP4.51
TPSA146.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.60
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The IUPAC name of 4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide (CID 164829926) is 4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for 4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The canonical SMILES for 4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c(F)cc2C#N)CC1.
What is the InChIKey of 4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The InChIKey is WHWIVRAKGCFXMF-FESOMXASSA-N. The full InChI is InChI=1S/C28H29F2N9O2/c1-16-10-23(38-37-16)35-26-22(30)11-20(12-31)25(36-26)18-6-8-28(41-3,9-7-18)27(40)34-17(2)19-4-5-24(32-13-19)39-15-21(29)14-33-39/h4-5,10-11,13-15,17-18H,6-9H2,1-3H3,(H,34,40)(H2,35,36,37,38)/t17-,18?,28?/m0/s1.
What are the key properties of 4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide has a molecular weight of 561.60 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 164829926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).