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

C26H29ClF2N8O4 — CID 176863980

About tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoropyrimidin-2-yl)-2-hydroxyethoxy]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-fluoropyrimidin-2-yl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 176863980) has the molecular formula C26H29ClF2N8O4 and a molecular weight of 591.02 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoropyrimidin-2-yl)-2-hydroxyethoxy]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-fluoropyrimidin-2-yl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 176863980
• Molecular Formula: C26H29ClF2N8O4
• Molecular Weight: 591.02 g/mol
• Exact Mass: 590.20
• IUPAC Name: tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoropyrimidin-2-yl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate
• SMILES: Cc1c(-c2cc(OCC(O)c3ncc(F)cn3)c3c(Cl)cnn3c2)nnn1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
• InChI: InChI=1S/C26H29ClF2N8O4/c1-14-22(33-34-37(14)19-5-6-35(12-18(19)29)25(39)41-26(2,3)4)15-7-21(23-17(27)10-32-36(23)11-15)40-13-20(38)24-30-8-16(28)9-31-24/h7-11,18-20,38H,5-6,12-13H2,1-4H3/t18-,19+,20?/m0/s1
• InChIKey: VRWUAZUVMOJWDQ-ABZYKWASSA-N
• XLogP: 4.12
• TPSA: 132.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.02
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoropyrimidin-2-yl)-2-hydroxyethoxy]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-fluoropyrimidin-2-yl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate (CID 176863980) is tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoropyrimidin-2-yl)-2-hydroxyethoxy]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-fluoropyrimidin-2-yl)-2-hydroxyethoxy]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-fluoropyrimidin-2-yl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate is Cc1c(-c2cc(OCC(O)c3ncc(F)cn3)c3c(Cl)cnn3c2)nnn1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F.

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

The InChIKey is VRWUAZUVMOJWDQ-ABZYKWASSA-N. The full InChI is InChI=1S/C26H29ClF2N8O4/c1-14-22(33-34-37(14)19-5-6-35(12-18(19)29)25(39)41-26(2,3)4)15-7-21(23-17(27)10-32-36(23)11-15)40-13-20(38)24-30-8-16(28)9-31-24/h7-11,18-20,38H,5-6,12-13H2,1-4H3/t18-,19+,20?/m0/s1.

What are the key properties of tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoropyrimidin-2-yl)-2-hydroxyethoxy]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-fluoropyrimidin-2-yl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 591.02 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-4-[4-[3-chloro-4-[2-(5-fluoropyrimidin-2-yl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 176863980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).