N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide

C28H31FN10O2 — CID 164829939

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3[nH]cnc23)CC1
InChIInChI=1S/C28H31FN10O2/c1-16-10-23(38-37-16)35-22-11-21-26(32-15-31-21)25(36-22)18-6-8-28(41-3,9-7-18)27(40)34-17(2)19-4-5-24(30-12-19)39-14-20(29)13-33-39/h4-5,10-15,17-18H,6-9H2,1-3H3,(H,31,32)(H,34,40)(H2,35,36,37,38)/t17-,18?,28?/m0/s1
InChIKeyQMXSGRDIZNCQQJ-FESOMXASSA-N
MW558.62 g/mol
LogP4.37
Rot. Bonds8

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide (PubChem CID 164829939) has the molecular formula C28H31FN10O2 and a molecular weight of 558.62 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide
PubChem CID164829939
Molecular FormulaC28H31FN10O2
Molecular Weight558.62 g/mol
Exact Mass558.26
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3[nH]cnc23)CC1
InChIInChI=1S/C28H31FN10O2/c1-16-10-23(38-37-16)35-22-11-21-26(32-15-31-21)25(36-22)18-6-8-28(41-3,9-7-18)27(40)34-17(2)19-4-5-24(30-12-19)39-14-20(29)13-33-39/h4-5,10-15,17-18H,6-9H2,1-3H3,(H,31,32)(H,34,40)(H2,35,36,37,38)/t17-,18?,28?/m0/s1
InChIKeyQMXSGRDIZNCQQJ-FESOMXASSA-N
XLogP4.37
TPSA151.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide (CID 164829939) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3[nH]cnc23)CC1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide?
The InChIKey is QMXSGRDIZNCQQJ-FESOMXASSA-N. The full InChI is InChI=1S/C28H31FN10O2/c1-16-10-23(38-37-16)35-22-11-21-26(32-15-31-21)25(36-22)18-6-8-28(41-3,9-7-18)27(40)34-17(2)19-4-5-24(30-12-19)39-14-20(29)13-33-39/h4-5,10-15,17-18H,6-9H2,1-3H3,(H,31,32)(H,34,40)(H2,35,36,37,38)/t17-,18?,28?/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide has a molecular weight of 558.62 g/mol, XLogP of 4.37, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-imidazo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 164829939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).