tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate

C31H37N7O2 — CID 86707042

About tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 86707042) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate
• PubChem CID: 86707042
• Molecular Formula: C31H37N7O2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.30
• IUPAC Name: tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate
• SMILES: CCc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C3CC3)c(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)n2)c1
• InChI: InChI=1S/C31H37N7O2/c1-5-20-13-22(16-32-15-20)26-14-27-23(17-33-26)18-34-38(27)28-11-10-25(21-8-9-21)29(36-28)37-12-6-7-24(19-37)35-30(39)40-31(2,3)4/h10-11,13-18,21,24H,5-9,12,19H2,1-4H3,(H,35,39)/t24-/m0/s1
• InChIKey: SKDJNYABICCVFP-DEOSSOPVSA-N
• XLogP: 5.81
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate (CID 86707042) is tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate is CCc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C3CC3)c(N3CCC[C@H](NC(=O)OC(C)(C)C)C3)n2)c1.

What is the InChIKey of tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate?

The InChIKey is SKDJNYABICCVFP-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-5-20-13-22(16-32-15-20)26-14-27-23(17-33-26)18-34-38(27)28-11-10-25(21-8-9-21)29(36-28)37-12-6-7-24(19-37)35-30(39)40-31(2,3)4/h10-11,13-18,21,24H,5-9,12,19H2,1-4H3,(H,35,39)/t24-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[3-cyclopropyl-6-[6-(5-ethyl-3-pyridinyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86707042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).