(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide

C25H25ClN6O3 — CID 70894453

IUPAC(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide
SMILESCc1nnc(C2C[C@H](O)CN2C(=O)NC2CCOc3cc(C#N)ccc32)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN6O3/c1-15-29-30-24(31(15)13-16-2-5-18(26)6-3-16)22-11-19(33)14-32(22)25(34)28-21-8-9-35-23-10-17(12-27)4-7-20(21)23/h2-7,10,19,21-22,33H,8-9,11,13-14H2,1H3,(H,28,34)/t19-,21?,22?/m0/s1
InChIKeyVHRPBSWWQSEVIN-KPQWGBOZSA-N
MW492.97 g/mol
LogP3.50
Rot. Bonds4

About (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide

(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide (PubChem CID 70894453) has the molecular formula C25H25ClN6O3 and a molecular weight of 492.97 g/mol. Its IUPAC name is (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide
PubChem CID70894453
Molecular FormulaC25H25ClN6O3
Molecular Weight492.97 g/mol
Exact Mass492.17
IUPAC Name(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide
SMILESCc1nnc(C2C[C@H](O)CN2C(=O)NC2CCOc3cc(C#N)ccc32)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN6O3/c1-15-29-30-24(31(15)13-16-2-5-18(26)6-3-16)22-11-19(33)14-32(22)25(34)28-21-8-9-35-23-10-17(12-27)4-7-20(21)23/h2-7,10,19,21-22,33H,8-9,11,13-14H2,1H3,(H,28,34)/t19-,21?,22?/m0/s1
InChIKeyVHRPBSWWQSEVIN-KPQWGBOZSA-N
XLogP3.50
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide (CID 70894453) is (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide is Cc1nnc(C2C[C@H](O)CN2C(=O)NC2CCOc3cc(C#N)ccc32)n1Cc1ccc(Cl)cc1.
What is the InChIKey of (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide?
The InChIKey is VHRPBSWWQSEVIN-KPQWGBOZSA-N. The full InChI is InChI=1S/C25H25ClN6O3/c1-15-29-30-24(31(15)13-16-2-5-18(26)6-3-16)22-11-19(33)14-32(22)25(34)28-21-8-9-35-23-10-17(12-27)4-7-20(21)23/h2-7,10,19,21-22,33H,8-9,11,13-14H2,1H3,(H,28,34)/t19-,21?,22?/m0/s1.
What are the key properties of (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide?
(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide has a molecular weight of 492.97 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 70894453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).