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

C30H32FN9O2 — CID 164829942

IUPACN-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-c3cc(F)[nH]n3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3cccnc23)CC1
InChIInChI=1S/C30H32FN9O2/c1-17-13-26(40-37-17)35-25-14-20-5-4-12-32-27(20)28(36-25)19-8-10-30(42-3,11-9-19)29(41)34-18(2)21-6-7-22(33-16-21)23-15-24(31)39-38-23/h4-7,12-16,18-19H,8-11H2,1-3H3,(H,34,41)(H,38,39)(H2,35,36,37,40)/t18-,19?,30?/m0/s1
InChIKeyMPSISUCCTZVRQK-QRDGJHIOSA-N
MW569.65 g/mol
LogP5.25
Rot. Bonds8

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

N-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide (PubChem CID 164829942) has the molecular formula C30H32FN9O2 and a molecular weight of 569.65 g/mol. Its IUPAC name is N-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide
PubChem CID164829942
Molecular FormulaC30H32FN9O2
Molecular Weight569.65 g/mol
Exact Mass569.27
IUPAC NameN-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-c3cc(F)[nH]n3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3cccnc23)CC1
InChIInChI=1S/C30H32FN9O2/c1-17-13-26(40-37-17)35-25-14-20-5-4-12-32-27(20)28(36-25)19-8-10-30(42-3,11-9-19)29(41)34-18(2)21-6-7-22(33-16-21)23-15-24(31)39-38-23/h4-7,12-16,18-19H,8-11H2,1-3H3,(H,34,41)(H,38,39)(H2,35,36,37,40)/t18-,19?,30?/m0/s1
InChIKeyMPSISUCCTZVRQK-QRDGJHIOSA-N
XLogP5.25
TPSA146.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide (CID 164829942) is N-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-c3cc(F)[nH]n3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3cccnc23)CC1.
What is the InChIKey of N-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide?
The InChIKey is MPSISUCCTZVRQK-QRDGJHIOSA-N. The full InChI is InChI=1S/C30H32FN9O2/c1-17-13-26(40-37-17)35-25-14-20-5-4-12-32-27(20)28(36-25)19-8-10-30(42-3,11-9-19)29(41)34-18(2)21-6-7-22(33-16-21)23-15-24(31)39-38-23/h4-7,12-16,18-19H,8-11H2,1-3H3,(H,34,41)(H,38,39)(H2,35,36,37,40)/t18-,19?,30?/m0/s1.
What are the key properties of N-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide?
N-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide has a molecular weight of 569.65 g/mol, XLogP of 5.25, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-(5-fluoro-1H-pyrazol-3-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 164829942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).