8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one

C30H37F2N5O — CID 134817552

IUPAC8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one
SMILESCc1cncc(-c2cnc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC3CCC(F)(F)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIInChI=1S/C30H37F2N5O/c1-17-11-20(15-33-14-17)24-16-34-28(27-23(24)12-18(2)29(38)37-27)36-26-13-21-4-6-25(35-21)22(26)5-3-19-7-9-30(31,32)10-8-19/h11-12,14-16,19,21-22,25-26,35H,3-10,13H2,1-2H3,(H,34,36)(H,37,38)/t21-,22-,25+,26-/m1/s1
InChIKeyXSDXNVMLXLEGSP-ULDOEVFSSA-N
MW521.66 g/mol
LogP6.13
Rot. Bonds6

About 8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one

8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one (PubChem CID 134817552) has the molecular formula C30H37F2N5O and a molecular weight of 521.66 g/mol. Its IUPAC name is 8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one.

Molecular Properties

Compound Name8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one
PubChem CID134817552
Molecular FormulaC30H37F2N5O
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one
SMILESCc1cncc(-c2cnc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC3CCC(F)(F)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIInChI=1S/C30H37F2N5O/c1-17-11-20(15-33-14-17)24-16-34-28(27-23(24)12-18(2)29(38)37-27)36-26-13-21-4-6-25(35-21)22(26)5-3-19-7-9-30(31,32)10-8-19/h11-12,14-16,19,21-22,25-26,35H,3-10,13H2,1-2H3,(H,34,36)(H,37,38)/t21-,22-,25+,26-/m1/s1
InChIKeyXSDXNVMLXLEGSP-ULDOEVFSSA-N
XLogP6.13
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

Gsk8814
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3-methyl-5-(6-methyl-3-pyridinyl)-8-(piperidin-4-ylamino)-1H-1,7-naphthyridin-2-one
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5-(5-amino-3-pyridinyl)-3-methyl-8-(piperidin-4-ylamino)-1H-1,7-naphthyridin-2-one
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N-[5-[3-methyl-2-oxo-8-(piperidin-4-ylamino)-1H-1,7-naphthyridin-5-yl]-3-pyridinyl]methanesulfonamide
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3-methyl-5-phenyl-8-(piperidin-4-ylamino)-1H-1,7-naphthyridin-2-one
CID 122180557
3-methyl-5-(5-methyl-3-pyridinyl)-8-[[(3R,4R)-3-(oxan-4-ylmethoxy)piperidin-4-yl]amino]-1H-1,7-naphthyridin-2-one
CID 122181549
8-[[(3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one
CID 122181555
5-(5-amino-3-pyridinyl)-8-[[(3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one
CID 122181557
8-[[(1S,2R,3R,5R)-2-[2-(1,1-dioxothian-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one
CID 145982835
8-[[(3S,4R,5R)-3-methoxy-5-(oxan-4-ylmethoxy)piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one
CID 145984295

Frequently Asked Questions

What is the IUPAC name of 8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one?
The IUPAC name of 8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one (CID 134817552) is 8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one.
What is the SMILES notation for 8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one?
The canonical SMILES for 8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one is Cc1cncc(-c2cnc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC3CCC(F)(F)CC3)c3[nH]c(=O)c(C)cc23)c1.
What is the InChIKey of 8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one?
The InChIKey is XSDXNVMLXLEGSP-ULDOEVFSSA-N. The full InChI is InChI=1S/C30H37F2N5O/c1-17-11-20(15-33-14-17)24-16-34-28(27-23(24)12-18(2)29(38)37-27)36-26-13-21-4-6-25(35-21)22(26)5-3-19-7-9-30(31,32)10-8-19/h11-12,14-16,19,21-22,25-26,35H,3-10,13H2,1-2H3,(H,34,36)(H,37,38)/t21-,22-,25+,26-/m1/s1.
What are the key properties of 8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one?
8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one has a molecular weight of 521.66 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1S,2R,3R,5R)-2-[2-(4,4-difluorocyclohexyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one is sourced from PubChem (CID 134817552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).