5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C25H28FN5O2 — CID 176964801

IUPAC5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN([C@H]3CC[C@@H](c4cc5ccc(F)cc5c(=O)[nH]4)C3)CC2)cn1
InChIInChI=1S/C25H28FN5O2/c1-27-25(33)22-7-6-20(15-28-22)31-10-8-30(9-11-31)19-5-3-17(12-19)23-13-16-2-4-18(26)14-21(16)24(32)29-23/h2,4,6-7,13-15,17,19H,3,5,8-12H2,1H3,(H,27,33)(H,29,32)/t17-,19+/m1/s1
InChIKeySPYHRXBBYJCKSD-MJGOQNOKSA-N
MW449.53 g/mol
LogP2.88
Rot. Bonds4

About 5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 176964801) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID176964801
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN([C@H]3CC[C@@H](c4cc5ccc(F)cc5c(=O)[nH]4)C3)CC2)cn1
InChIInChI=1S/C25H28FN5O2/c1-27-25(33)22-7-6-20(15-28-22)31-10-8-30(9-11-31)19-5-3-17(12-19)23-13-16-2-4-18(26)14-21(16)24(32)29-23/h2,4,6-7,13-15,17,19H,3,5,8-12H2,1H3,(H,27,33)(H,29,32)/t17-,19+/m1/s1
InChIKeySPYHRXBBYJCKSD-MJGOQNOKSA-N
XLogP2.88
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176964834
5-[1-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxy-N-methylpyridine-2-carboxamide
CID 176964506
N-methyl-5-[4-[(1R,3R)-3-(5-oxo-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-7-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176964547
5-[4-[3-(7-chloro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 169148762
N-(2,2-difluoroethyl)-5-[4-[(1R,3R)-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176964978
6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 176964831
5-[4-[3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)piperidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 169148805
6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 169149026
5-[4-[(1S,3R)-3-(5-ethyl-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperazin-1-yl]-N-(2-fluoroethyl)pyridine-2-carboxamide
CID 176560476
5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 169149088
5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide
CID 169149111
5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 176964668

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 176964801) is 5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN([C@H]3CC[C@@H](c4cc5ccc(F)cc5c(=O)[nH]4)C3)CC2)cn1.
What is the InChIKey of 5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is SPYHRXBBYJCKSD-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-27-25(33)22-7-6-20(15-28-22)31-10-8-30(9-11-31)19-5-3-17(12-19)23-13-16-2-4-18(26)14-21(16)24(32)29-23/h2,4,6-7,13-15,17,19H,3,5,8-12H2,1H3,(H,27,33)(H,29,32)/t17-,19+/m1/s1.
What are the key properties of 5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 176964801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).