5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide

C26H27F4N5O2 — CID 169149111

IUPAC5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCNC(=O)c1cc(C(F)(F)F)c(N2CCC(N3CCC(c4cc5ccc(F)cc5c(=O)[nH]4)C3)CC2)cn1
InChIInChI=1S/C26H27F4N5O2/c1-31-25(37)22-12-20(26(28,29)30)23(13-32-22)34-8-5-18(6-9-34)35-7-4-16(14-35)21-10-15-2-3-17(27)11-19(15)24(36)33-21/h2-3,10-13,16,18H,4-9,14H2,1H3,(H,31,37)(H,33,36)
InChIKeyBMIRONHUISPEMU-UHFFFAOYSA-N
MW517.53 g/mol
LogP3.90
Rot. Bonds4

About 5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide

5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 169149111) has the molecular formula C26H27F4N5O2 and a molecular weight of 517.53 g/mol. Its IUPAC name is 5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID169149111
Molecular FormulaC26H27F4N5O2
Molecular Weight517.53 g/mol
Exact Mass517.21
IUPAC Name5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCNC(=O)c1cc(C(F)(F)F)c(N2CCC(N3CCC(c4cc5ccc(F)cc5c(=O)[nH]4)C3)CC2)cn1
InChIInChI=1S/C26H27F4N5O2/c1-31-25(37)22-12-20(26(28,29)30)23(13-32-22)34-8-5-18(6-9-34)35-7-4-16(14-35)21-10-15-2-3-17(27)11-19(15)24(36)33-21/h2-3,10-13,16,18H,4-9,14H2,1H3,(H,31,37)(H,33,36)
InChIKeyBMIRONHUISPEMU-UHFFFAOYSA-N
XLogP3.90
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 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) is 5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide is CNC(=O)c1cc(C(F)(F)F)c(N2CCC(N3CCC(c4cc5ccc(F)cc5c(=O)[nH]4)C3)CC2)cn1.
What is the InChIKey of 5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is BMIRONHUISPEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N5O2/c1-31-25(37)22-12-20(26(28,29)30)23(13-32-22)34-8-5-18(6-9-34)35-7-4-16(14-35)21-10-15-2-3-17(27)11-19(15)24(36)33-21/h2-3,10-13,16,18H,4-9,14H2,1H3,(H,31,37)(H,33,36).
What are the key properties of 5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide?
5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 517.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]-N-methyl-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 169149111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).