N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide

C32H36Cl2N4O4 — CID 122555735

About N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide

N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 122555735) has the molecular formula C32H36Cl2N4O4 and a molecular weight of 611.57 g/mol. Its IUPAC name is N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide
• PubChem CID: 122555735
• Molecular Formula: C32H36Cl2N4O4
• Molecular Weight: 611.57 g/mol
• Exact Mass: 610.21
• IUPAC Name: N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C1CCN(c2cc(Oc3ccccn3)ccc2Cl)C1
• InChI: InChI=1S/C32H36Cl2N4O4/c33-25-10-9-24(42-30-5-1-2-13-35-30)18-28(25)38-16-12-22(19-38)32(40)36-27(20-37-14-3-4-15-37)31(39)21-6-11-29(26(34)17-21)41-23-7-8-23/h1-2,5-6,9-11,13,17-18,22-23,27,31,39H,3-4,7-8,12,14-16,19-20H2,(H,36,40)/t22?,27-,31-/m1/s1
• InChIKey: WLIITOIDQYZZQQ-ZKYHWWIJSA-N
• XLogP: 5.86
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.57
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide (CID 122555735) is N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C1CCN(c2cc(Oc3ccccn3)ccc2Cl)C1.

What is the InChIKey of N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide?

The InChIKey is WLIITOIDQYZZQQ-ZKYHWWIJSA-N. The full InChI is InChI=1S/C32H36Cl2N4O4/c33-25-10-9-24(42-30-5-1-2-13-35-30)18-28(25)38-16-12-22(19-38)32(40)36-27(20-37-14-3-4-15-37)31(39)21-6-11-29(26(34)17-21)41-23-7-8-23/h1-2,5-6,9-11,13,17-18,22-23,27,31,39H,3-4,7-8,12,14-16,19-20H2,(H,36,40)/t22?,27-,31-/m1/s1.

What are the key properties of N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide?

N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 611.57 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-chloro-5-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 122555735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).