tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C32H37N9O4 — CID 164818167

About tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 164818167) has the molecular formula C32H37N9O4 and a molecular weight of 611.71 g/mol. Its IUPAC name is tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 164818167
• Molecular Formula: C32H37N9O4
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.30
• IUPAC Name: tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cn1cc(-c2cc(-c3cnc(N4C[C@@H]5C(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]5C4)cn3)c3c(C#N)cnn3c2)cn1
• InChI: InChI=1S/C32H37N9O4/c1-31(2,3)44-29(42)40(30(43)45-32(4,5)6)18-25-23-16-39(17-24(23)25)27-13-34-26(12-35-27)22-8-19(21-11-36-38(7)14-21)15-41-28(22)20(9-33)10-37-41/h8,10-15,23-25H,16-18H2,1-7H3/t23-,24+,25?
• InChIKey: VEZFGDMQZMHSNJ-XMGLRAKGSA-N
• XLogP: 4.92
• TPSA: 143.77 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 164818167) is tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cn1cc(-c2cc(-c3cnc(N4C[C@@H]5C(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]5C4)cn3)c3c(C#N)cnn3c2)cn1.

What is the InChIKey of tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is VEZFGDMQZMHSNJ-XMGLRAKGSA-N. The full InChI is InChI=1S/C32H37N9O4/c1-31(2,3)44-29(42)40(30(43)45-32(4,5)6)18-25-23-16-39(17-24(23)25)27-13-34-26(12-35-27)22-8-19(21-11-36-38(7)14-21)15-41-28(22)20(9-33)10-37-41/h8,10-15,23-25H,16-18H2,1-7H3/t23-,24+,25?.

What are the key properties of tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 611.71 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(1R,5S)-3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 164818167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).