(3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide

C26H19ClFN7O2 — CID 166821350

IUPAC(3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide
SMILESN#C[C@H]1CCN(C(=O)Nc2cc(-c3ccc4ncnn4c3)cc3c2C(c2cc(F)ccc2Cl)NC3=O)C1
InChIInChI=1S/C26H19ClFN7O2/c27-20-3-2-17(28)9-18(20)24-23-19(25(36)33-24)7-16(15-1-4-22-30-13-31-35(22)12-15)8-21(23)32-26(37)34-6-5-14(10-29)11-34/h1-4,7-9,12-14,24H,5-6,11H2,(H,32,37)(H,33,36)/t14-,24?/m1/s1
InChIKeyVPZCXZYKCKKUJS-GMBBYQRISA-N
MW515.94 g/mol
LogP4.40
Rot. Bonds3

About (3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide

(3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide (PubChem CID 166821350) has the molecular formula C26H19ClFN7O2 and a molecular weight of 515.94 g/mol. Its IUPAC name is (3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide
PubChem CID166821350
Molecular FormulaC26H19ClFN7O2
Molecular Weight515.94 g/mol
Exact Mass515.13
IUPAC Name(3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide
SMILESN#C[C@H]1CCN(C(=O)Nc2cc(-c3ccc4ncnn4c3)cc3c2C(c2cc(F)ccc2Cl)NC3=O)C1
InChIInChI=1S/C26H19ClFN7O2/c27-20-3-2-17(28)9-18(20)24-23-19(25(36)33-24)7-16(15-1-4-22-30-13-31-35(22)12-15)8-21(23)32-26(37)34-6-5-14(10-29)11-34/h1-4,7-9,12-14,24H,5-6,11H2,(H,32,37)(H,33,36)/t14-,24?/m1/s1
InChIKeyVPZCXZYKCKKUJS-GMBBYQRISA-N
XLogP4.40
TPSA115.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.94
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide (CID 166821350) is (3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide is N#C[C@H]1CCN(C(=O)Nc2cc(-c3ccc4ncnn4c3)cc3c2C(c2cc(F)ccc2Cl)NC3=O)C1.
What is the InChIKey of (3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide?
The InChIKey is VPZCXZYKCKKUJS-GMBBYQRISA-N. The full InChI is InChI=1S/C26H19ClFN7O2/c27-20-3-2-17(28)9-18(20)24-23-19(25(36)33-24)7-16(15-1-4-22-30-13-31-35(22)12-15)8-21(23)32-26(37)34-6-5-14(10-29)11-34/h1-4,7-9,12-14,24H,5-6,11H2,(H,32,37)(H,33,36)/t14-,24?/m1/s1.
What are the key properties of (3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide?
(3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide has a molecular weight of 515.94 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3-cyanopyrrolidine-1-carboxamide is sourced from PubChem (CID 166821350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).