N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide

C31H38FN9O2 — CID 155329741

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3c2N(C)CCC3)CC1
InChIInChI=1S/C31H38FN9O2/c1-19-14-26(39-38-19)36-25-15-22-6-5-13-40(3)29(22)28(37-25)21-9-11-31(43-4,12-10-21)30(42)35-20(2)23-7-8-27(33-16-23)41-18-24(32)17-34-41/h7-8,14-18,20-21H,5-6,9-13H2,1-4H3,(H,35,42)(H2,36,37,38,39)/t20-,21?,31?/m0/s1
InChIKeyVVZZUCWDNTYHEN-YHWLLRHBSA-N
MW587.70 g/mol
LogP4.88
Rot. Bonds8

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide (PubChem CID 155329741) has the molecular formula C31H38FN9O2 and a molecular weight of 587.70 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide
PubChem CID155329741
Molecular FormulaC31H38FN9O2
Molecular Weight587.70 g/mol
Exact Mass587.31
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3c2N(C)CCC3)CC1
InChIInChI=1S/C31H38FN9O2/c1-19-14-26(39-38-19)36-25-15-22-6-5-13-40(3)29(22)28(37-25)21-9-11-31(43-4,12-10-21)30(42)35-20(2)23-7-8-27(33-16-23)41-18-24(32)17-34-41/h7-8,14-18,20-21H,5-6,9-13H2,1-4H3,(H,35,42)(H2,36,37,38,39)/t20-,21?,31?/m0/s1
InChIKeyVVZZUCWDNTYHEN-YHWLLRHBSA-N
XLogP4.88
TPSA125.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 54.88
H-Bond Donors ≤ 53
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-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide (CID 155329741) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3c2N(C)CCC3)CC1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide?
The InChIKey is VVZZUCWDNTYHEN-YHWLLRHBSA-N. The full InChI is InChI=1S/C31H38FN9O2/c1-19-14-26(39-38-19)36-25-15-22-6-5-13-40(3)29(22)28(37-25)21-9-11-31(43-4,12-10-21)30(42)35-20(2)23-7-8-27(33-16-23)41-18-24(32)17-34-41/h7-8,14-18,20-21H,5-6,9-13H2,1-4H3,(H,35,42)(H2,36,37,38,39)/t20-,21?,31?/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide has a molecular weight of 587.70 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 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-[1-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155329741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).