1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide

C29H23ClF3N5O3 — CID 123627742

About 1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide

1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide (PubChem CID 123627742) has the molecular formula C29H23ClF3N5O3 and a molecular weight of 581.98 g/mol. Its IUPAC name is 1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
• PubChem CID: 123627742
• Molecular Formula: C29H23ClF3N5O3
• Molecular Weight: 581.98 g/mol
• Exact Mass: 581.14
• IUPAC Name: 1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2CC(=C(F)F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(-c3cncnc3)cc12
• InChI: InChI=1S/C29H23ClF3N5O3/c1-16(39)22-13-37(24-6-5-17(7-21(22)24)20-9-34-15-35-10-20)14-26(40)38-12-19(28(32)33)8-25(38)29(41)36-11-18-3-2-4-23(30)27(18)31/h2-7,9-10,13,15,25H,8,11-12,14H2,1H3,(H,36,41)
• InChIKey: HLKIWTWXRFYGBC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.98
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide (CID 123627742) is 1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(=C(F)F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(-c3cncnc3)cc12.

What is the InChIKey of 1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?

The InChIKey is HLKIWTWXRFYGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N5O3/c1-16(39)22-13-37(24-6-5-17(7-21(22)24)20-9-34-15-35-10-20)14-26(40)38-12-19(28(32)33)8-25(38)29(41)36-11-18-3-2-4-23(30)27(18)31/h2-7,9-10,13,15,25H,8,11-12,14H2,1H3,(H,36,41).

What are the key properties of 1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide?

1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide has a molecular weight of 581.98 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-acetyl-5-pyrimidin-5-ylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123627742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).