tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate

C30H31FN8O3S — CID 172532018

About tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 172532018) has the molecular formula C30H31FN8O3S and a molecular weight of 602.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 172532018
• Molecular Formula: C30H31FN8O3S
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.22
• IUPAC Name: tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: Cn1cc(-c2ccc(C(=O)N(c3nccc4sc(-c5cn[nH]c5)cc34)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(F)c2)nn1
• InChI: InChI=1S/C30H31FN8O3S/c1-30(2,3)42-29(41)38-11-5-6-20(16-38)39(27-22-13-26(19-14-33-34-15-19)43-25(22)9-10-32-27)28(40)21-8-7-18(12-23(21)31)24-17-37(4)36-35-24/h7-10,12-15,17,20H,5-6,11,16H2,1-4H3,(H,33,34)/t20-/m1/s1
• InChIKey: DTQLTPWIBMEFMT-HXUWFJFHSA-N
• XLogP: 5.67
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 172532018) is tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate is Cn1cc(-c2ccc(C(=O)N(c3nccc4sc(-c5cn[nH]c5)cc34)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(F)c2)nn1.

What is the InChIKey of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is DTQLTPWIBMEFMT-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H31FN8O3S/c1-30(2,3)42-29(41)38-11-5-6-20(16-38)39(27-22-13-26(19-14-33-34-15-19)43-25(22)9-10-32-27)28(40)21-8-7-18(12-23(21)31)24-17-37(4)36-35-24/h7-10,12-15,17,20H,5-6,11,16H2,1-4H3,(H,33,34)/t20-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 602.70 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-fluoro-4-(1-methyltriazol-4-yl)benzoyl]-[2-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 172532018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).