N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide

C30H38N8O — CID 135298675

About N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide

N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide (PubChem CID 135298675) has the molecular formula C30H38N8O and a molecular weight of 526.69 g/mol. Its IUPAC name is N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide
• PubChem CID: 135298675
• Molecular Formula: C30H38N8O
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.32
• IUPAC Name: N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide
• SMILES: CNc1c(C#N)c(-c2cnn(Cc3cccc(C4CC4)c3)c2)nn1C1CC2(CCN(C(=O)NC(C)(C)C)C2)C1
• InChI: InChI=1S/C30H38N8O/c1-29(2,3)34-28(39)36-11-10-30(19-36)13-24(14-30)38-27(32-4)25(15-31)26(35-38)23-16-33-37(18-23)17-20-6-5-7-22(12-20)21-8-9-21/h5-7,12,16,18,21,24,32H,8-11,13-14,17,19H2,1-4H3,(H,34,39)
• InChIKey: MVGYLUKBLUZWQC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 103.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide?

The IUPAC name of N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide (CID 135298675) is N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide.

What is the SMILES notation for N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide?

The canonical SMILES for N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide is CNc1c(C#N)c(-c2cnn(Cc3cccc(C4CC4)c3)c2)nn1C1CC2(CCN(C(=O)NC(C)(C)C)C2)C1.

What is the InChIKey of N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide?

The InChIKey is MVGYLUKBLUZWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O/c1-29(2,3)34-28(39)36-11-10-30(19-36)13-24(14-30)38-27(32-4)25(15-31)26(35-38)23-16-33-37(18-23)17-20-6-5-7-22(12-20)21-8-9-21/h5-7,12,16,18,21,24,32H,8-11,13-14,17,19H2,1-4H3,(H,34,39).

What are the key properties of N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide?

N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide has a molecular weight of 526.69 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[4-cyano-3-[1-[(3-cyclopropylphenyl)methyl]pyrazol-4-yl]-5-(methylamino)pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxamide is sourced from PubChem (CID 135298675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).