3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C16H12ClF2N5O2S — CID 19479390

About 3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19479390) has the molecular formula C16H12ClF2N5O2S and a molecular weight of 411.82 g/mol. Its IUPAC name is 3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19479390
• Molecular Formula: C16H12ClF2N5O2S
• Molecular Weight: 411.82 g/mol
• Exact Mass: 411.04
• IUPAC Name: 3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1[nH]ncc1Cl
• InChI: InChI=1S/C16H12ClF2N5O2S/c17-7-4-21-24-10(7)15(26)23-11-9-6(5-1-2-5)3-8(13(18)19)22-16(9)27-12(11)14(20)25/h3-5,13H,1-2H2,(H2,20,25)(H,21,24)(H,23,26)
• InChIKey: KHJLGAZGHAGBLV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.82
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19479390) is 3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1[nH]ncc1Cl.

What is the InChIKey of 3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is KHJLGAZGHAGBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N5O2S/c17-7-4-21-24-10(7)15(26)23-11-9-6(5-1-2-5)3-8(13(18)19)22-16(9)27-12(11)14(20)25/h3-5,13H,1-2H2,(H2,20,25)(H,21,24)(H,23,26).

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

3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 411.82 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-4-cyclopropyl-6-(difluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19479390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).