3-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

C25H20BrF2N5O3S2 — CID 19456582

About 3-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19456582) has the molecular formula C25H20BrF2N5O3S2 and a molecular weight of 620.50 g/mol. Its IUPAC name is 3-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19456582
• Molecular Formula: C25H20BrF2N5O3S2
• Molecular Weight: 620.50 g/mol
• Exact Mass: 619.02
• IUPAC Name: 3-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(Cn5nc(C)c(Br)c5C)o4)c23)s1
• InChI: InChI=1S/C25H20BrF2N5O3S2/c1-10-4-7-17(37-10)14-8-15(22(27)28)30-25-18(14)20(21(38-25)23(29)34)31-24(35)16-6-5-13(36-16)9-33-12(3)19(26)11(2)32-33/h4-8,22H,9H2,1-3H3,(H2,29,34)(H,31,35)
• InChIKey: FFBPVHIUFVENDQ-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 116.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.50
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19456582) is 3-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(Cn5nc(C)c(Br)c5C)o4)c23)s1.

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

The InChIKey is FFBPVHIUFVENDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF2N5O3S2/c1-10-4-7-17(37-10)14-8-15(22(27)28)30-25-18(14)20(21(38-25)23(29)34)31-24(35)16-6-5-13(36-16)9-33-12(3)19(26)11(2)32-33/h4-8,22H,9H2,1-3H3,(H2,29,34)(H,31,35).

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

3-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 620.50 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19456582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).