(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide

C30H23ClF2N6O3 — CID 176618978

IUPAC(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
SMILESCC(C#N)Cn1cc(-c2cc(NC(=O)N3C[C@@H](O)c4cc(F)ccc43)c3c(c2)C(=O)N[C@H]3c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C30H23ClF2N6O3/c1-15(10-34)12-38-13-17(11-35-38)16-6-22-27(28(37-29(22)41)20-8-18(32)2-4-23(20)31)24(7-16)36-30(42)39-14-26(40)21-9-19(33)3-5-25(21)39/h2-9,11,13,15,26,28,40H,12,14H2,1H3,(H,36,42)(H,37,41)/t15?,26-,28+/m1/s1
InChIKeyPVKUZSLXQWRDBI-XDNNXVQGSA-N
MW589.00 g/mol
LogP5.56
Rot. Bonds5

About (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide

(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide (PubChem CID 176618978) has the molecular formula C30H23ClF2N6O3 and a molecular weight of 589.00 g/mol. Its IUPAC name is (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
PubChem CID176618978
Molecular FormulaC30H23ClF2N6O3
Molecular Weight589.00 g/mol
Exact Mass588.15
IUPAC Name(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
SMILESCC(C#N)Cn1cc(-c2cc(NC(=O)N3C[C@@H](O)c4cc(F)ccc43)c3c(c2)C(=O)N[C@H]3c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C30H23ClF2N6O3/c1-15(10-34)12-38-13-17(11-35-38)16-6-22-27(28(37-29(22)41)20-8-18(32)2-4-23(20)31)24(7-16)36-30(42)39-14-26(40)21-9-19(33)3-5-25(21)39/h2-9,11,13,15,26,28,40H,12,14H2,1H3,(H,36,42)(H,37,41)/t15?,26-,28+/m1/s1
InChIKeyPVKUZSLXQWRDBI-XDNNXVQGSA-N
XLogP5.56
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.00
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide?
The IUPAC name of (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide (CID 176618978) is (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide is CC(C#N)Cn1cc(-c2cc(NC(=O)N3C[C@@H](O)c4cc(F)ccc43)c3c(c2)C(=O)N[C@H]3c2cc(F)ccc2Cl)cn1.
What is the InChIKey of (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide?
The InChIKey is PVKUZSLXQWRDBI-XDNNXVQGSA-N. The full InChI is InChI=1S/C30H23ClF2N6O3/c1-15(10-34)12-38-13-17(11-35-38)16-6-22-27(28(37-29(22)41)20-8-18(32)2-4-23(20)31)24(7-16)36-30(42)39-14-26(40)21-9-19(33)3-5-25(21)39/h2-9,11,13,15,26,28,40H,12,14H2,1H3,(H,36,42)(H,37,41)/t15?,26-,28+/m1/s1.
What are the key properties of (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide?
(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide has a molecular weight of 589.00 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[1-[(2S)-2-cyanopropyl]pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 176618978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).