4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide

C19H18F2N6O4S — CID 19564110

About 4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide

4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19564110) has the molecular formula C19H18F2N6O4S and a molecular weight of 464.45 g/mol. Its IUPAC name is 4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19564110
• Molecular Formula: C19H18F2N6O4S
• Molecular Weight: 464.45 g/mol
• Exact Mass: 464.11
• IUPAC Name: 4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(C3CC3)c12
• InChI: InChI=1S/C19H18F2N6O4S/c1-8(6-26-7-10(5-23-26)27(30)31)18(29)25-14-13-11(9-2-3-9)4-12(16(20)21)24-19(13)32-15(14)17(22)28/h4-5,7-9,16H,2-3,6H2,1H3,(H2,22,28)(H,25,29)
• InChIKey: VDNUFSBUMBLDGL-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 146.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.45
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19564110) is 4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide is CC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(C3CC3)c12.

What is the InChIKey of 4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is VDNUFSBUMBLDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O4S/c1-8(6-26-7-10(5-23-26)27(30)31)18(29)25-14-13-11(9-2-3-9)4-12(16(20)21)24-19(13)32-15(14)17(22)28/h4-5,7-9,16H,2-3,6H2,1H3,(H2,22,28)(H,25,29).

What are the key properties of 4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 464.45 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-6-(difluoromethyl)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19564110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).