6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide

C25H27ClFN5O2 — CID 169149026

IUPAC6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCC(N3CCC(c4cc5ccc(F)cc5c(=O)[nH]4)C3)CC2)c(Cl)n1
InChIInChI=1S/C25H27ClFN5O2/c1-28-25(34)20-4-5-22(23(26)29-20)31-10-7-18(8-11-31)32-9-6-16(14-32)21-12-15-2-3-17(27)13-19(15)24(33)30-21/h2-5,12-13,16,18H,6-11,14H2,1H3,(H,28,34)(H,30,33)
InChIKeyDWWMBCRBKRPQTB-UHFFFAOYSA-N
MW483.98 g/mol
LogP3.53
Rot. Bonds4

About 6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide

6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 169149026) has the molecular formula C25H27ClFN5O2 and a molecular weight of 483.98 g/mol. Its IUPAC name is 6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID169149026
Molecular FormulaC25H27ClFN5O2
Molecular Weight483.98 g/mol
Exact Mass483.18
IUPAC Name6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCC(N3CCC(c4cc5ccc(F)cc5c(=O)[nH]4)C3)CC2)c(Cl)n1
InChIInChI=1S/C25H27ClFN5O2/c1-28-25(34)20-4-5-22(23(26)29-20)31-10-7-18(8-11-31)32-9-6-16(14-32)21-12-15-2-3-17(27)13-19(15)24(33)30-21/h2-5,12-13,16,18H,6-11,14H2,1H3,(H,28,34)(H,30,33)
InChIKeyDWWMBCRBKRPQTB-UHFFFAOYSA-N
XLogP3.53
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 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) is 6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCC(N3CCC(c4cc5ccc(F)cc5c(=O)[nH]4)C3)CC2)c(Cl)n1.
What is the InChIKey of 6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is DWWMBCRBKRPQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O2/c1-28-25(34)20-4-5-22(23(26)29-20)31-10-7-18(8-11-31)32-9-6-16(14-32)21-12-15-2-3-17(27)13-19(15)24(33)30-21/h2-5,12-13,16,18H,6-11,14H2,1H3,(H,28,34)(H,30,33).
What are the key properties of 6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide?
6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 483.98 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 169149026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).