(3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C38H37ClN6O5 — CID 135146799

About (3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135146799) has the molecular formula C38H37ClN6O5 and a molecular weight of 693.20 g/mol. Its IUPAC name is (3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 135146799
• Molecular Formula: C38H37ClN6O5
• Molecular Weight: 693.20 g/mol
• Exact Mass: 692.25
• IUPAC Name: (3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-n2cc3c(n2)CN(C(=O)OC(C)(C)C)CC3)c1Cl
• InChI: InChI=1S/C38H37ClN6O5/c1-22-27(29-9-6-10-32(33(29)39)45-20-24-12-14-44(21-31(24)42-45)37(48)50-38(2,3)4)7-5-8-28(22)35-41-30-16-23(15-26(17-40)34(30)49-35)18-43-13-11-25(19-43)36(46)47/h5-10,15-16,20,25H,11-14,18-19,21H2,1-4H3,(H,46,47)/t25-/m1/s1
• InChIKey: HYJOORQLPVWHMZ-RUZDIDTESA-N
• XLogP: 7.38
• TPSA: 137.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.20
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135146799) is (3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-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-c1cccc(-n2cc3c(n2)CN(C(=O)OC(C)(C)C)CC3)c1Cl.

What is the InChIKey of (3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is HYJOORQLPVWHMZ-RUZDIDTESA-N. The full InChI is InChI=1S/C38H37ClN6O5/c1-22-27(29-9-6-10-32(33(29)39)45-20-24-12-14-44(21-31(24)42-45)37(48)50-38(2,3)4)7-5-8-28(22)35-41-30-16-23(15-26(17-40)34(30)49-35)18-43-13-11-25(19-43)36(46)47/h5-10,15-16,20,25H,11-14,18-19,21H2,1-4H3,(H,46,47)/t25-/m1/s1.

What are the key properties of (3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 693.20 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135146799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).