(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide

C24H19ClF5N3O3 — CID 88922077

IUPAC(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C24H19ClF5N3O3/c25-17-6-3-4-13(21(17)27)9-31-23(36)19-8-14(26)10-33(19)20(34)12-32-11-16(22(35)24(28,29)30)15-5-1-2-7-18(15)32/h1-7,11,14,19H,8-10,12H2,(H,31,36)/t14-,19+/m1/s1
InChIKeyMJWRXZAJFIPFNZ-KUHUBIRLSA-N
MW527.88 g/mol
LogP4.43
Rot. Bonds6

About (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 88922077) has the molecular formula C24H19ClF5N3O3 and a molecular weight of 527.88 g/mol. Its IUPAC name is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID88922077
Molecular FormulaC24H19ClF5N3O3
Molecular Weight527.88 g/mol
Exact Mass527.10
IUPAC Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C24H19ClF5N3O3/c25-17-6-3-4-13(21(17)27)9-31-23(36)19-8-14(26)10-33(19)20(34)12-32-11-16(22(35)24(28,29)30)15-5-1-2-7-18(15)32/h1-7,11,14,19H,8-10,12H2,(H,31,36)/t14-,19+/m1/s1
InChIKeyMJWRXZAJFIPFNZ-KUHUBIRLSA-N
XLogP4.43
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.88
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 88922077) is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is MJWRXZAJFIPFNZ-KUHUBIRLSA-N. The full InChI is InChI=1S/C24H19ClF5N3O3/c25-17-6-3-4-13(21(17)27)9-31-23(36)19-8-14(26)10-33(19)20(34)12-32-11-16(22(35)24(28,29)30)15-5-1-2-7-18(15)32/h1-7,11,14,19H,8-10,12H2,(H,31,36)/t14-,19+/m1/s1.
What are the key properties of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 527.88 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88922077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).