tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C26H29F3N6O4 — CID 136950434

About tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 136950434) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 136950434
• Molecular Formula: C26H29F3N6O4
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.22
• IUPAC Name: tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CC#N)(n2nc(Nc3ccc([C@H](O)C(F)(F)F)cc3)c3c(=O)[nH]ccc32)CC1
• InChI: InChI=1S/C26H29F3N6O4/c1-24(2,3)39-23(38)34-14-10-25(9-12-30,11-15-34)35-18-8-13-31-22(37)19(18)21(33-35)32-17-6-4-16(5-7-17)20(36)26(27,28)29/h4-8,13,20,36H,9-11,14-15H2,1-3H3,(H,31,37)(H,32,33)/t20-/m0/s1
• InChIKey: BWKQCPQVKBBGTJ-FQEVSTJZSA-N
• XLogP: 4.70
• TPSA: 136.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 136950434) is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2nc(Nc3ccc([C@H](O)C(F)(F)F)cc3)c3c(=O)[nH]ccc32)CC1.

What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is BWKQCPQVKBBGTJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-24(2,3)39-23(38)34-14-10-25(9-12-30,11-15-34)35-18-8-13-31-22(37)19(18)21(33-35)32-17-6-4-16(5-7-17)20(36)26(27,28)29/h4-8,13,20,36H,9-11,14-15H2,1-3H3,(H,31,37)(H,32,33)/t20-/m0/s1.

What are the key properties of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 546.55 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 136950434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).