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

C32H31F2N3O2 — CID 167188551

IUPAC(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCn1c(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)cc2ccccc21
InChIInChI=1S/C32H31F2N3O2/c1-36-25(15-22-9-5-6-10-28(22)36)18-30(38)37-19-24(33)17-29(37)32(39)35-31(21-7-3-2-4-8-21)23-13-14-26(20-11-12-20)27(34)16-23/h2-10,13-16,20,24,29,31H,11-12,17-19H2,1H3,(H,35,39)/t24-,29+,31+/m1/s1
InChIKeyBGRIEMIMNLWMCR-AVKNQKEWSA-N
MW527.62 g/mol
LogP5.58
Rot. Bonds7

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

(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 167188551) has the molecular formula C32H31F2N3O2 and a molecular weight of 527.62 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID167188551
Molecular FormulaC32H31F2N3O2
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCn1c(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)cc2ccccc21
InChIInChI=1S/C32H31F2N3O2/c1-36-25(15-22-9-5-6-10-28(22)36)18-30(38)37-19-24(33)17-29(37)32(39)35-31(21-7-3-2-4-8-21)23-13-14-26(20-11-12-20)27(34)16-23/h2-10,13-16,20,24,29,31H,11-12,17-19H2,1H3,(H,35,39)/t24-,29+,31+/m1/s1
InChIKeyBGRIEMIMNLWMCR-AVKNQKEWSA-N
XLogP5.58
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.58
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-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 167188551) is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide is Cn1c(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)cc2ccccc21.
What is the InChIKey of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is BGRIEMIMNLWMCR-AVKNQKEWSA-N. The full InChI is InChI=1S/C32H31F2N3O2/c1-36-25(15-22-9-5-6-10-28(22)36)18-30(38)37-19-24(33)17-29(37)32(39)35-31(21-7-3-2-4-8-21)23-13-14-26(20-11-12-20)27(34)16-23/h2-10,13-16,20,24,29,31H,11-12,17-19H2,1H3,(H,35,39)/t24-,29+,31+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 5.58, 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-(1-methylindol-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).