N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide

C32H36Cl2N4O4 — CID 123155974

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

N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 123155974) has the molecular formula C32H36Cl2N4O4 and a molecular weight of 611.57 g/mol. Its IUPAC name is N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide
• PubChem CID: 123155974
• Molecular Formula: C32H36Cl2N4O4
• Molecular Weight: 611.57 g/mol
• Exact Mass: 610.21
• IUPAC Name: N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C1CCN(c2cccc(Oc3ccc(Cl)cc3)n2)C1
• InChI: InChI=1S/C32H36Cl2N4O4/c33-23-7-9-25(10-8-23)42-30-5-3-4-29(36-30)38-17-14-22(19-38)32(40)35-27(20-37-15-1-2-16-37)31(39)21-6-13-28(26(34)18-21)41-24-11-12-24/h3-10,13,18,22,24,27,31,39H,1-2,11-12,14-17,19-20H2,(H,35,40)
• InChIKey: YBKITXQOFOGAQN-UHFFFAOYSA-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-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide?

The IUPAC name of N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide (CID 123155974) is N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide is O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C1CCN(c2cccc(Oc3ccc(Cl)cc3)n2)C1.

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

The InChIKey is YBKITXQOFOGAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O4/c33-23-7-9-25(10-8-23)42-30-5-3-4-29(36-30)38-17-14-22(19-38)32(40)35-27(20-37-15-1-2-16-37)31(39)21-6-13-28(26(34)18-21)41-24-11-12-24/h3-10,13,18,22,24,27,31,39H,1-2,11-12,14-17,19-20H2,(H,35,40).

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

N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-chlorophenoxy)-2-pyridinyl]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-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-chlorophenoxy)-2-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123155974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).