(2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide

C25H21ClF3N3O4 — CID 118332636

IUPAC(2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(=C(F)F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12
InChIInChI=1S/C25H21ClF3N3O4/c1-13(33)18-11-31(20-8-16(34)5-6-17(18)20)12-22(35)32-10-15(24(28)29)7-21(32)25(36)30-9-14-3-2-4-19(26)23(14)27/h2-6,8,11,21,34H,7,9-10,12H2,1H3,(H,30,36)/t21-/m0/s1
InChIKeySDMTUDLJZCZTRR-NRFANRHFSA-N
MW519.91 g/mol
LogP4.41
Rot. Bonds6

About (2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide

(2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide (PubChem CID 118332636) has the molecular formula C25H21ClF3N3O4 and a molecular weight of 519.91 g/mol. Its IUPAC name is (2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
PubChem CID118332636
Molecular FormulaC25H21ClF3N3O4
Molecular Weight519.91 g/mol
Exact Mass519.12
IUPAC Name(2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2CC(=C(F)F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12
InChIInChI=1S/C25H21ClF3N3O4/c1-13(33)18-11-31(20-8-16(34)5-6-17(18)20)12-22(35)32-10-15(24(28)29)7-21(32)25(36)30-9-14-3-2-4-19(26)23(14)27/h2-6,8,11,21,34H,7,9-10,12H2,1H3,(H,30,36)/t21-/m0/s1
InChIKeySDMTUDLJZCZTRR-NRFANRHFSA-N
XLogP4.41
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.91
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide (CID 118332636) is (2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(=C(F)F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12.
What is the InChIKey of (2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
The InChIKey is SDMTUDLJZCZTRR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21ClF3N3O4/c1-13(33)18-11-31(20-8-16(34)5-6-17(18)20)12-22(35)32-10-15(24(28)29)7-21(32)25(36)30-9-14-3-2-4-19(26)23(14)27/h2-6,8,11,21,34H,7,9-10,12H2,1H3,(H,30,36)/t21-/m0/s1.
What are the key properties of (2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?
(2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide has a molecular weight of 519.91 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118332636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).