tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate

C28H32ClF2N7O4 — CID 176863972

About tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 176863972) has the molecular formula C28H32ClF2N7O4 and a molecular weight of 604.06 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 176863972
• Molecular Formula: C28H32ClF2N7O4
• Molecular Weight: 604.06 g/mol
• Exact Mass: 603.22
• IUPAC Name: tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate
• SMILES: COC(COc1cc(-c2nnn([C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)c2C)cn2ncc(Cl)c12)c1ccc(F)cn1
• InChI: InChI=1S/C28H32ClF2N7O4/c1-16-25(34-35-38(16)22-8-9-36(14-20(22)31)27(39)42-28(2,3)4)17-10-23(26-19(29)12-33-37(26)13-17)41-15-24(40-5)21-7-6-18(30)11-32-21/h6-7,10-13,20,22,24H,8-9,14-15H2,1-5H3/t20-,22+,24?/m0/s1
• InChIKey: RWUGXWIUVKQEDG-GWKQTIPISA-N
• XLogP: 5.38
• TPSA: 108.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.06
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate (CID 176863972) is tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate is COC(COc1cc(-c2nnn([C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3F)c2C)cn2ncc(Cl)c12)c1ccc(F)cn1.

What is the InChIKey of tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate?

The InChIKey is RWUGXWIUVKQEDG-GWKQTIPISA-N. The full InChI is InChI=1S/C28H32ClF2N7O4/c1-16-25(34-35-38(16)22-8-9-36(14-20(22)31)27(39)42-28(2,3)4)17-10-23(26-19(29)12-33-37(26)13-17)41-15-24(40-5)21-7-6-18(30)11-32-21/h6-7,10-13,20,22,24H,8-9,14-15H2,1-5H3/t20-,22+,24?/m0/s1.

What are the key properties of tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate?

tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 604.06 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 176863972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).