propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate

C32H44N8O3 — CID 165374216

About propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate

propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 165374216) has the molecular formula C32H44N8O3 and a molecular weight of 588.76 g/mol. Its IUPAC name is propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 165374216
• Molecular Formula: C32H44N8O3
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.35
• IUPAC Name: propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN4CC[C@H](C)N(C)CC4)(NC(=O)OC(C)C)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C32H44N8O3/c1-6-42-27-17-28(30-26(18-33)20-35-40(30)21-27)25-7-8-29(34-19-25)39-13-10-32(11-14-39,36-31(41)43-23(2)3)22-38-12-9-24(4)37(5)15-16-38/h7-8,17,19-21,23-24H,6,9-16,22H2,1-5H3,(H,36,41)/t24-/m0/s1
• InChIKey: FVBXNSJKCRACEG-DEOSSOPVSA-N
• XLogP: 4.17
• TPSA: 111.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate?

The IUPAC name of propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate (CID 165374216) is propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate is CCOc1cc(-c2ccc(N3CCC(CN4CC[C@H](C)N(C)CC4)(NC(=O)OC(C)C)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate?

The InChIKey is FVBXNSJKCRACEG-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H44N8O3/c1-6-42-27-17-28(30-26(18-33)20-35-40(30)21-27)25-7-8-29(34-19-25)39-13-10-32(11-14-39,36-31(41)43-23(2)3)22-38-12-9-24(4)37(5)15-16-38/h7-8,17,19-21,23-24H,6,9-16,22H2,1-5H3,(H,36,41)/t24-/m0/s1.

What are the key properties of propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate?

propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 588.76 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[(5S)-4,5-dimethyl-1,4-diazepan-1-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 165374216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).