1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one

C23H26ClFN4O2 — CID 58579350

IUPAC1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
SMILESCc1ncc(CC[C@H]2CCN(CCn3c(=O)ccc4ncc(F)cc43)C[C@H]2O)cc1Cl
InChIInChI=1S/C23H26ClFN4O2/c1-15-19(24)10-16(12-26-15)2-3-17-6-7-28(14-22(17)30)8-9-29-21-11-18(25)13-27-20(21)4-5-23(29)31/h4-5,10-13,17,22,30H,2-3,6-9,14H2,1H3/t17-,22+/m0/s1
InChIKeyXCGBWYXNYMHNCI-HTAPYJJXSA-N
MW444.94 g/mol
LogP3.21
Rot. Bonds6

About 1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one

1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one (PubChem CID 58579350) has the molecular formula C23H26ClFN4O2 and a molecular weight of 444.94 g/mol. Its IUPAC name is 1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
PubChem CID58579350
Molecular FormulaC23H26ClFN4O2
Molecular Weight444.94 g/mol
Exact Mass444.17
IUPAC Name1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
SMILESCc1ncc(CC[C@H]2CCN(CCn3c(=O)ccc4ncc(F)cc43)C[C@H]2O)cc1Cl
InChIInChI=1S/C23H26ClFN4O2/c1-15-19(24)10-16(12-26-15)2-3-17-6-7-28(14-22(17)30)8-9-29-21-11-18(25)13-27-20(21)4-5-23(29)31/h4-5,10-13,17,22,30H,2-3,6-9,14H2,1H3/t17-,22+/m0/s1
InChIKeyXCGBWYXNYMHNCI-HTAPYJJXSA-N
XLogP3.21
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The IUPAC name of 1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one (CID 58579350) is 1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one.
What is the SMILES notation for 1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The canonical SMILES for 1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one is Cc1ncc(CC[C@H]2CCN(CCn3c(=O)ccc4ncc(F)cc43)C[C@H]2O)cc1Cl.
What is the InChIKey of 1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The InChIKey is XCGBWYXNYMHNCI-HTAPYJJXSA-N. The full InChI is InChI=1S/C23H26ClFN4O2/c1-15-19(24)10-16(12-26-15)2-3-17-6-7-28(14-22(17)30)8-9-29-21-11-18(25)13-27-20(21)4-5-23(29)31/h4-5,10-13,17,22,30H,2-3,6-9,14H2,1H3/t17-,22+/m0/s1.
What are the key properties of 1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one has a molecular weight of 444.94 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4S)-4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one is sourced from PubChem (CID 58579350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).