3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C23H16ClF6N5O3S — CID 19413895

About 3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19413895) has the molecular formula C23H16ClF6N5O3S and a molecular weight of 591.92 g/mol. Its IUPAC name is 3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19413895
• Molecular Formula: C23H16ClF6N5O3S
• Molecular Weight: 591.92 g/mol
• Exact Mass: 591.06
• IUPAC Name: 3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1ccc(Cn2nc(C(F)F)c(Cl)c2C(F)F)o1
• InChI: InChI=1S/C23H16ClF6N5O3S/c24-13-15(19(27)28)34-35(16(13)20(29)30)6-8-3-4-11(38-8)22(37)33-14-12-9(7-1-2-7)5-10(18(25)26)32-23(12)39-17(14)21(31)36/h3-5,7,18-20H,1-2,6H2,(H2,31,36)(H,33,37)
• InChIKey: ZOVNVNZHMIIXIF-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 116.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.92
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19413895) is 3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1ccc(Cn2nc(C(F)F)c(Cl)c2C(F)F)o1.

What is the InChIKey of 3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is ZOVNVNZHMIIXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF6N5O3S/c24-13-15(19(27)28)34-35(16(13)20(29)30)6-8-3-4-11(38-8)22(37)33-14-12-9(7-1-2-7)5-10(18(25)26)32-23(12)39-17(14)21(31)36/h3-5,7,18-20H,1-2,6H2,(H2,31,36)(H,33,37).

What are the key properties of 3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 591.92 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19413895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).