(3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C29H33Cl2N3O3S — CID 118058267

About (3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

(3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118058267) has the molecular formula C29H33Cl2N3O3S and a molecular weight of 574.57 g/mol. Its IUPAC name is (3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 118058267
• Molecular Formula: C29H33Cl2N3O3S
• Molecular Weight: 574.57 g/mol
• Exact Mass: 573.16
• IUPAC Name: (3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)[C@@H]1CCN(c2ccc3cc(Cl)sc3c2)C1
• InChI: InChI=1S/C29H33Cl2N3O3S/c30-23-13-19(4-8-25(23)37-22-6-7-22)28(35)24(17-33-10-1-2-11-33)32-29(36)20-9-12-34(16-20)21-5-3-18-14-27(31)38-26(18)15-21/h3-5,8,13-15,20,22,24,28,35H,1-2,6-7,9-12,16-17H2,(H,32,36)/t20-,24-,28-/m1/s1
• InChIKey: XJTQALOFEGVEJB-ZQSLEGLSSA-N
• XLogP: 5.89
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.57
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 118058267) is (3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)[C@@H]1CCN(c2ccc3cc(Cl)sc3c2)C1.

What is the InChIKey of (3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is XJTQALOFEGVEJB-ZQSLEGLSSA-N. The full InChI is InChI=1S/C29H33Cl2N3O3S/c30-23-13-19(4-8-25(23)37-22-6-7-22)28(35)24(17-33-10-1-2-11-33)32-29(36)20-9-12-34(16-20)21-5-3-18-14-27(31)38-26(18)15-21/h3-5,8,13-15,20,22,24,28,35H,1-2,6-7,9-12,16-17H2,(H,32,36)/t20-,24-,28-/m1/s1.

What are the key properties of (3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

(3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 574.57 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).