(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide

C32H31F2N3O3 — CID 165140558

IUPAC(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)CC3C(=O)Nc4ccccc43)c3ccccc3)cc2F)CC1
InChIInChI=1S/C32H31F2N3O3/c1-32(13-14-32)24-12-11-20(15-25(24)34)29(19-7-3-2-4-8-19)36-31(40)27-16-21(33)18-37(27)28(38)17-23-22-9-5-6-10-26(22)35-30(23)39/h2-12,15,21,23,27,29H,13-14,16-18H2,1H3,(H,35,39)(H,36,40)/t21-,23?,27+,29+/m1/s1
InChIKeyALQZJJRFCOSTNK-ZHVXBTQQSA-N
MW543.61 g/mol
LogP5.15
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140558) has the molecular formula C32H31F2N3O3 and a molecular weight of 543.61 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165140558
Molecular FormulaC32H31F2N3O3
Molecular Weight543.61 g/mol
Exact Mass543.23
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)CC3C(=O)Nc4ccccc43)c3ccccc3)cc2F)CC1
InChIInChI=1S/C32H31F2N3O3/c1-32(13-14-32)24-12-11-20(15-25(24)34)29(19-7-3-2-4-8-19)36-31(40)27-16-21(33)18-37(27)28(38)17-23-22-9-5-6-10-26(22)35-30(23)39/h2-12,15,21,23,27,29H,13-14,16-18H2,1H3,(H,35,39)(H,36,40)/t21-,23?,27+,29+/m1/s1
InChIKeyALQZJJRFCOSTNK-ZHVXBTQQSA-N
XLogP5.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide (CID 165140558) is (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide is CC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)CC3C(=O)Nc4ccccc43)c3ccccc3)cc2F)CC1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is ALQZJJRFCOSTNK-ZHVXBTQQSA-N. The full InChI is InChI=1S/C32H31F2N3O3/c1-32(13-14-32)24-12-11-20(15-25(24)34)29(19-7-3-2-4-8-19)36-31(40)27-16-21(33)18-37(27)28(38)17-23-22-9-5-6-10-26(22)35-30(23)39/h2-12,15,21,23,27,29H,13-14,16-18H2,1H3,(H,35,39)(H,36,40)/t21-,23?,27+,29+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 543.61 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]-1-[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).