8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one

C28H35F2N5O3 — CID 121499171

IUPAC8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one
SMILESCO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
InChIInChI=1S/C28H35F2N5O3/c1-16-8-19(11-31-10-16)21-12-33-26(24-20(21)9-17(2)27(36)35-24)34-25-22(37-3)13-32-14-23(25)38-15-18-4-6-28(29,30)7-5-18/h8-12,18,22-23,25,32H,4-7,13-15H2,1-3H3,(H,33,34)(H,35,36)/t22-,23+,25+/m0/s1
InChIKeyYDPMMWAOCCOULO-JBRSBNLGSA-N
MW527.62 g/mol
LogP4.21
Rot. Bonds7

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

8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one (PubChem CID 121499171) has the molecular formula C28H35F2N5O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is 8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one.

Molecular Properties

Compound Name8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one
PubChem CID121499171
Molecular FormulaC28H35F2N5O3
Molecular Weight527.62 g/mol
Exact Mass527.27
IUPAC Name8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one
SMILESCO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
InChIInChI=1S/C28H35F2N5O3/c1-16-8-19(11-31-10-16)21-12-33-26(24-20(21)9-17(2)27(36)35-24)34-25-22(37-3)13-32-14-23(25)38-15-18-4-6-28(29,30)7-5-18/h8-12,18,22-23,25,32H,4-7,13-15H2,1-3H3,(H,33,34)(H,35,36)/t22-,23+,25+/m0/s1
InChIKeyYDPMMWAOCCOULO-JBRSBNLGSA-N
XLogP4.21
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one?
The IUPAC name of 8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one (CID 121499171) is 8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one.
What is the SMILES notation for 8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one?
The canonical SMILES for 8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one is CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12.
What is the InChIKey of 8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one?
The InChIKey is YDPMMWAOCCOULO-JBRSBNLGSA-N. The full InChI is InChI=1S/C28H35F2N5O3/c1-16-8-19(11-31-10-16)21-12-33-26(24-20(21)9-17(2)27(36)35-24)34-25-22(37-3)13-32-14-23(25)38-15-18-4-6-28(29,30)7-5-18/h8-12,18,22-23,25,32H,4-7,13-15H2,1-3H3,(H,33,34)(H,35,36)/t22-,23+,25+/m0/s1.
What are the key properties of 8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one?
8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one has a molecular weight of 527.62 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one is sourced from PubChem (CID 121499171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).