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

C28H33ClN4O3 — CID 122555728

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

N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-cyanophenyl)pyrrolidine-3-carboxamide (PubChem CID 122555728) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-cyanophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-cyanophenyl)pyrrolidine-3-carboxamide
• PubChem CID: 122555728
• Molecular Formula: C28H33ClN4O3
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-cyanophenyl)pyrrolidine-3-carboxamide
• SMILES: N#Cc1ccc(N2CCC(C(=O)N[C@H](CN3CCCC3)[C@H](O)c3ccc(OC4CC4)c(Cl)c3)C2)cc1
• InChI: InChI=1S/C28H33ClN4O3/c29-24-15-20(5-10-26(24)36-23-8-9-23)27(34)25(18-32-12-1-2-13-32)31-28(35)21-11-14-33(17-21)22-6-3-19(16-30)4-7-22/h3-7,10,15,21,23,25,27,34H,1-2,8-9,11-14,17-18H2,(H,31,35)/t21?,25-,27-/m1/s1
• InChIKey: BRLCEDZSDCHDAP-MMCYTVALSA-N
• XLogP: 3.89
• TPSA: 88.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-cyanophenyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-cyanophenyl)pyrrolidine-3-carboxamide (CID 122555728) is N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-cyanophenyl)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-(4-cyanophenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-cyanophenyl)pyrrolidine-3-carboxamide is N#Cc1ccc(N2CCC(C(=O)N[C@H](CN3CCCC3)[C@H](O)c3ccc(OC4CC4)c(Cl)c3)C2)cc1.

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

The InChIKey is BRLCEDZSDCHDAP-MMCYTVALSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c29-24-15-20(5-10-26(24)36-23-8-9-23)27(34)25(18-32-12-1-2-13-32)31-28(35)21-11-14-33(17-21)22-6-3-19(16-30)4-7-22/h3-7,10,15,21,23,25,27,34H,1-2,8-9,11-14,17-18H2,(H,31,35)/t21?,25-,27-/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-(4-cyanophenyl)pyrrolidine-3-carboxamide?

N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-cyanophenyl)pyrrolidine-3-carboxamide has a molecular weight of 509.05 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-cyanophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 122555728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).