3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C27H27F2N5O3S — CID 19273837

About 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19273837) has the molecular formula C27H27F2N5O3S and a molecular weight of 539.61 g/mol. Its IUPAC name is 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19273837
• Molecular Formula: C27H27F2N5O3S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.18
• IUPAC Name: 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(C5CC5)c34)n2)cc1
• InChI: InChI=1S/C27H27F2N5O3S/c1-27(2,3)15-6-8-16(9-7-15)37-13-34-11-10-18(33-34)25(36)32-21-20-17(14-4-5-14)12-19(23(28)29)31-26(20)38-22(21)24(30)35/h6-12,14,23H,4-5,13H2,1-3H3,(H2,30,35)(H,32,36)
• InChIKey: FZDAMLSRLCICCC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19273837) is 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(C5CC5)c34)n2)cc1.

What is the InChIKey of 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is FZDAMLSRLCICCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3S/c1-27(2,3)15-6-8-16(9-7-15)37-13-34-11-10-18(33-34)25(36)32-21-20-17(14-4-5-14)12-19(23(28)29)31-26(20)38-22(21)24(30)35/h6-12,14,23H,4-5,13H2,1-3H3,(H2,30,35)(H,32,36).

What are the key properties of 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 539.61 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19273837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).