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

C29H37N7O3 — CID 137091311

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

tert-butyl 4-(cyanomethyl)-4-[3-[4-(3-methylpyrrolidin-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 137091311) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[3-[4-(3-methylpyrrolidin-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(cyanomethyl)-4-[3-[4-(3-methylpyrrolidin-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 137091311
• Molecular Formula: C29H37N7O3
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.30
• IUPAC Name: tert-butyl 4-(cyanomethyl)-4-[3-[4-(3-methylpyrrolidin-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CC#N)(n2nc(Nc3ccc(C4(C)CCNC4)cc3)c3c(=O)[nH]ccc32)CC1
• InChI: InChI=1S/C29H37N7O3/c1-27(2,3)39-26(38)35-17-12-29(10-14-30,13-18-35)36-22-9-15-32-25(37)23(22)24(34-36)33-21-7-5-20(6-8-21)28(4)11-16-31-19-28/h5-9,15,31H,10-13,16-19H2,1-4H3,(H,32,37)(H,33,34)
• InChIKey: JRLFZANOUFCPKR-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 128.07 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	531.66
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-[4-(3-methylpyrrolidin-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 137091311) is tert-butyl 4-(cyanomethyl)-4-[3-[4-(3-methylpyrrolidin-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[3-[4-(3-methylpyrrolidin-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2nc(Nc3ccc(C4(C)CCNC4)cc3)c3c(=O)[nH]ccc32)CC1.

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

The InChIKey is JRLFZANOUFCPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-27(2,3)39-26(38)35-17-12-29(10-14-30,13-18-35)36-22-9-15-32-25(37)23(22)24(34-36)33-21-7-5-20(6-8-21)28(4)11-16-31-19-28/h5-9,15,31H,10-13,16-19H2,1-4H3,(H,32,37)(H,33,34).

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

tert-butyl 4-(cyanomethyl)-4-[3-[4-(3-methylpyrrolidin-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 4.36, 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-[3-[4-(3-methylpyrrolidin-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137091311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).