tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate

C31H37BrFN7O5 — CID 164921100

About tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (PubChem CID 164921100) has the molecular formula C31H37BrFN7O5 and a molecular weight of 686.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 164921100
• Molecular Formula: C31H37BrFN7O5
• Molecular Weight: 686.58 g/mol
• Exact Mass: 685.20
• IUPAC Name: tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1c(-c2cc(OC(c3ccc(F)cn3)[C@H]3COC(C)(C)O3)c3c(Br)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H37BrFN7O5/c1-18-26(36-37-40(18)21-9-11-38(12-10-21)29(41)45-30(2,3)4)19-13-24(27-22(32)15-35-39(27)16-19)43-28(23-8-7-20(33)14-34-23)25-17-42-31(5,6)44-25/h7-8,13-16,21,25,28H,9-12,17H2,1-6H3/t25-,28?/m1/s1
• InChIKey: ICHHUHAXFFCVJH-RXVAYIKUSA-N
• XLogP: 6.04
• TPSA: 118.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.58
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (CID 164921100) is tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is Cc1c(-c2cc(OC(c3ccc(F)cn3)[C@H]3COC(C)(C)O3)c3c(Br)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?

The InChIKey is ICHHUHAXFFCVJH-RXVAYIKUSA-N. The full InChI is InChI=1S/C31H37BrFN7O5/c1-18-26(36-37-40(18)21-9-11-38(12-10-21)29(41)45-30(2,3)4)19-13-24(27-22(32)15-35-39(27)16-19)43-28(23-8-7-20(33)14-34-23)25-17-42-31(5,6)44-25/h7-8,13-16,21,25,28H,9-12,17H2,1-6H3/t25-,28?/m1/s1.

What are the key properties of tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate has a molecular weight of 686.58 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164921100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).