(2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide

C32H29F3N4O3 — CID 71186715

IUPAC(2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2)ccc1F
InChIInChI=1S/C32H29F3N4O3/c33-22-11-20(12-23(34)15-22)13-28(30-25(7-4-10-37-30)21-8-9-27(35)26(14-21)31(36)40)39-32(41)29-16-24(17-38-29)42-18-19-5-2-1-3-6-19/h1-12,14-15,24,28-29,38H,13,16-18H2,(H2,36,40)(H,39,41)/t24-,28+,29+/m1/s1
InChIKeyKXAFABBCKGOGHU-MHZHKKNFSA-N
MW574.60 g/mol
LogP4.61
Rot. Bonds10

About (2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 71186715) has the molecular formula C32H29F3N4O3 and a molecular weight of 574.60 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
PubChem CID71186715
Molecular FormulaC32H29F3N4O3
Molecular Weight574.60 g/mol
Exact Mass574.22
IUPAC Name(2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2)ccc1F
InChIInChI=1S/C32H29F3N4O3/c33-22-11-20(12-23(34)15-22)13-28(30-25(7-4-10-37-30)21-8-9-27(35)26(14-21)31(36)40)39-32(41)29-16-24(17-38-29)42-18-19-5-2-1-3-6-19/h1-12,14-15,24,28-29,38H,13,16-18H2,(H2,36,40)(H,39,41)/t24-,28+,29+/m1/s1
InChIKeyKXAFABBCKGOGHU-MHZHKKNFSA-N
XLogP4.61
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 71186715) is (2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2)ccc1F.
What is the InChIKey of (2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The InChIKey is KXAFABBCKGOGHU-MHZHKKNFSA-N. The full InChI is InChI=1S/C32H29F3N4O3/c33-22-11-20(12-23(34)15-22)13-28(30-25(7-4-10-37-30)21-8-9-27(35)26(14-21)31(36)40)39-32(41)29-16-24(17-38-29)42-18-19-5-2-1-3-6-19/h1-12,14-15,24,28-29,38H,13,16-18H2,(H2,36,40)(H,39,41)/t24-,28+,29+/m1/s1.
What are the key properties of (2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 574.60 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 71186715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).