(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide

C31H29F2N3O3 — CID 165140374

IUPAC(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)CN1C(=O)Cc2ccccc21
InChIInChI=1S/C31H29F2N3O3/c32-23-16-27(35(17-23)29(38)18-36-26-9-5-4-8-21(26)15-28(36)37)31(39)34-30(20-6-2-1-3-7-20)22-12-13-24(19-10-11-19)25(33)14-22/h1-9,12-14,19,23,27,30H,10-11,15-18H2,(H,34,39)/t23-,27+,30+/m1/s1
InChIKeyHJLWLJWWPPWQIP-MGTSJQRLSA-N
MW529.59 g/mol
LogP4.44
Rot. Bonds7

About (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140374) has the molecular formula C31H29F2N3O3 and a molecular weight of 529.59 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165140374
Molecular FormulaC31H29F2N3O3
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)CN1C(=O)Cc2ccccc21
InChIInChI=1S/C31H29F2N3O3/c32-23-16-27(35(17-23)29(38)18-36-26-9-5-4-8-21(26)15-28(36)37)31(39)34-30(20-6-2-1-3-7-20)22-12-13-24(19-10-11-19)25(33)14-22/h1-9,12-14,19,23,27,30H,10-11,15-18H2,(H,34,39)/t23-,27+,30+/m1/s1
InChIKeyHJLWLJWWPPWQIP-MGTSJQRLSA-N
XLogP4.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 165140374) is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)CN1C(=O)Cc2ccccc21.
What is the InChIKey of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is HJLWLJWWPPWQIP-MGTSJQRLSA-N. The full InChI is InChI=1S/C31H29F2N3O3/c32-23-16-27(35(17-23)29(38)18-36-26-9-5-4-8-21(26)15-28(36)37)31(39)34-30(20-6-2-1-3-7-20)22-12-13-24(19-10-11-19)25(33)14-22/h1-9,12-14,19,23,27,30H,10-11,15-18H2,(H,34,39)/t23-,27+,30+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).