1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide

C25H32F3N5O3 — CID 162601016

About 1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide

1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide (PubChem CID 162601016) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
• PubChem CID: 162601016
• Molecular Formula: C25H32F3N5O3
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.25
• IUPAC Name: 1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
• SMILES: CN1CC(CNC(=O)[C@@H](NC(=O)c2nn(CC3CC(F)(F)C3)c3c(F)cccc23)C(C)(C)C)CC1=O
• InChI: InChI=1S/C25H32F3N5O3/c1-24(2,3)21(23(36)29-11-14-8-18(34)32(4)12-14)30-22(35)19-16-6-5-7-17(26)20(16)33(31-19)13-15-9-25(27,28)10-15/h5-7,14-15,21H,8-13H2,1-4H3,(H,29,36)(H,30,35)/t14?,21-/m1/s1
• InChIKey: BASIVUNDPYFDRG-OKKPIIHCSA-N
• XLogP: 2.96
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide?

The IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide (CID 162601016) is 1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide.

What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide?

The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide is CN1CC(CNC(=O)[C@@H](NC(=O)c2nn(CC3CC(F)(F)C3)c3c(F)cccc23)C(C)(C)C)CC1=O.

What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide?

The InChIKey is BASIVUNDPYFDRG-OKKPIIHCSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c1-24(2,3)21(23(36)29-11-14-8-18(34)32(4)12-14)30-22(35)19-16-6-5-7-17(26)20(16)33(31-19)13-15-9-25(27,28)10-15/h5-7,14-15,21H,8-13H2,1-4H3,(H,29,36)(H,30,35)/t14?,21-/m1/s1.

What are the key properties of 1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide?

1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide has a molecular weight of 507.56 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,3-difluorocyclobutyl)methyl]-N-[(2S)-3,3-dimethyl-1-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 162601016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).