(2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C31H32ClF4N5O4 — CID 164714287

About (2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide

(2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 164714287) has the molecular formula C31H32ClF4N5O4 and a molecular weight of 650.07 g/mol. Its IUPAC name is (2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide
• PubChem CID: 164714287
• Molecular Formula: C31H32ClF4N5O4
• Molecular Weight: 650.07 g/mol
• Exact Mass: 649.21
• IUPAC Name: (2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide
• SMILES: NC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)[C@H]2C[C@](CO)(C(F)(F)F)CN2C(=O)C(O)c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C31H32ClF4N5O4/c32-21-4-6-23(39-15-21)26(43)28(45)41-16-29(17-42,31(34,35)36)14-25(41)27(44)40-24-13-20(3-5-22(24)33)30(37,10-7-18-1-2-18)19-8-11-38-12-9-19/h3-6,8-9,11-13,15,18,25-26,42-43H,1-2,7,10,14,16-17,37H2,(H,40,44)/t25-,26?,29+,30?/m1/s1
• InChIKey: GRVICFAQEPBUDM-LGEQNAOHSA-N
• XLogP: 4.48
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.07
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 164714287) is (2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide is NC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)[C@H]2C[C@](CO)(C(F)(F)F)CN2C(=O)C(O)c2ccc(Cl)cn2)c1.

What is the InChIKey of (2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

The InChIKey is GRVICFAQEPBUDM-LGEQNAOHSA-N. The full InChI is InChI=1S/C31H32ClF4N5O4/c32-21-4-6-23(39-15-21)26(43)28(45)41-16-29(17-42,31(34,35)36)14-25(41)27(44)40-24-13-20(3-5-22(24)33)30(37,10-7-18-1-2-18)19-8-11-38-12-9-19/h3-6,8-9,11-13,15,18,25-26,42-43H,1-2,7,10,14,16-17,37H2,(H,40,44)/t25-,26?,29+,30?/m1/s1.

What are the key properties of (2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?

(2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 650.07 g/mol, XLogP of 4.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-[2-(5-chloro-2-pyridinyl)-2-hydroxyacetyl]-4-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 164714287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).