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

C32H36ClFN4O3 — CID 123457044

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

N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 123457044) has the molecular formula C32H36ClFN4O3 and a molecular weight of 579.12 g/mol. Its IUPAC name is N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-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-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide
• PubChem CID: 123457044
• Molecular Formula: C32H36ClFN4O3
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.25
• IUPAC Name: N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C1CCN(c2cccc(-c3ccc(F)cc3)n2)C1
• InChI: InChI=1S/C32H36ClFN4O3/c33-26-18-22(8-13-29(26)41-25-11-12-25)31(39)28(20-37-15-1-2-16-37)36-32(40)23-14-17-38(19-23)30-5-3-4-27(35-30)21-6-9-24(34)10-7-21/h3-10,13,18,23,25,28,31,39H,1-2,11-12,14-17,19-20H2,(H,36,40)
• InChIKey: DZRGMRNEZFDHEJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-fluorophenyl)-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-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide (CID 123457044) is N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide is O=C(NC(CN1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C1CCN(c2cccc(-c3ccc(F)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-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide?

The InChIKey is DZRGMRNEZFDHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN4O3/c33-26-18-22(8-13-29(26)41-25-11-12-25)31(39)28(20-37-15-1-2-16-37)36-32(40)23-14-17-38(19-23)30-5-3-4-27(35-30)21-6-9-24(34)10-7-21/h3-10,13,18,23,25,28,31,39H,1-2,11-12,14-17,19-20H2,(H,36,40).

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

N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-[6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 579.12 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-fluorophenyl)-2-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123457044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).