(3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C37H34N6O5 — CID 176719221

IUPAC(3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc2c1CCN2C(=O)c1cc2n(n1)CCCC2O
InChIInChI=1S/C37H34N6O5/c1-21-25(27-7-3-8-31-28(27)11-14-42(31)36(45)30-17-32-33(44)9-4-12-43(32)40-30)5-2-6-26(21)35-39-29-16-22(15-24(18-38)34(29)48-35)19-41-13-10-23(20-41)37(46)47/h2-3,5-8,15-17,23,33,44H,4,9-14,19-20H2,1H3,(H,46,47)/t23-,33?/m1/s1
InChIKeyGYFKONDJYPTPGC-PXWGLLCJSA-N
MW642.72 g/mol
LogP5.47
Rot. Bonds6

About (3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 176719221) has the molecular formula C37H34N6O5 and a molecular weight of 642.72 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID176719221
Molecular FormulaC37H34N6O5
Molecular Weight642.72 g/mol
Exact Mass642.26
IUPAC Name(3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc2c1CCN2C(=O)c1cc2n(n1)CCCC2O
InChIInChI=1S/C37H34N6O5/c1-21-25(27-7-3-8-31-28(27)11-14-42(31)36(45)30-17-32-33(44)9-4-12-43(32)40-30)5-2-6-26(21)35-39-29-16-22(15-24(18-38)34(29)48-35)19-41-13-10-23(20-41)37(46)47/h2-3,5-8,15-17,23,33,44H,4,9-14,19-20H2,1H3,(H,46,47)/t23-,33?/m1/s1
InChIKeyGYFKONDJYPTPGC-PXWGLLCJSA-N
XLogP5.47
TPSA148.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 176719221) is (3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc2c1CCN2C(=O)c1cc2n(n1)CCCC2O.
What is the InChIKey of (3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GYFKONDJYPTPGC-PXWGLLCJSA-N. The full InChI is InChI=1S/C37H34N6O5/c1-21-25(27-7-3-8-31-28(27)11-14-42(31)36(45)30-17-32-33(44)9-4-12-43(32)40-30)5-2-6-26(21)35-39-29-16-22(15-24(18-38)34(29)48-35)19-41-13-10-23(20-41)37(46)47/h2-3,5-8,15-17,23,33,44H,4,9-14,19-20H2,1H3,(H,46,47)/t23-,33?/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 642.72 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 176719221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).