2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide

C25H32ClN7O3 — CID 151194634

About 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide

2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide (PubChem CID 151194634) has the molecular formula C25H32ClN7O3 and a molecular weight of 514.03 g/mol. Its IUPAC name is 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide
• PubChem CID: 151194634
• Molecular Formula: C25H32ClN7O3
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.23
• IUPAC Name: 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide
• SMILES: C=CC(=O)N1C[C@@H](O)[C@@H](NC(=O)c2c(C)nc(CNc3n[nH]c4cc(Cl)c(C(C)(C)C)cc34)n2C)C1
• InChI: InChI=1S/C25H32ClN7O3/c1-7-21(35)33-11-18(19(34)12-33)29-24(36)22-13(2)28-20(32(22)6)10-27-23-14-8-15(25(3,4)5)16(26)9-17(14)30-31-23/h7-9,18-19,34H,1,10-12H2,2-6H3,(H,29,36)(H2,27,30,31)/t18-,19+/m0/s1
• InChIKey: NHAMWMPVDRLQRN-RBUKOAKNSA-N
• XLogP: 2.66
• TPSA: 128.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide?

The IUPAC name of 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide (CID 151194634) is 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide.

What is the SMILES notation for 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide?

The canonical SMILES for 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide is C=CC(=O)N1C[C@@H](O)[C@@H](NC(=O)c2c(C)nc(CNc3n[nH]c4cc(Cl)c(C(C)(C)C)cc34)n2C)C1.

What is the InChIKey of 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide?

The InChIKey is NHAMWMPVDRLQRN-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H32ClN7O3/c1-7-21(35)33-11-18(19(34)12-33)29-24(36)22-13(2)28-20(32(22)6)10-27-23-14-8-15(25(3,4)5)16(26)9-17(14)30-31-23/h7-9,18-19,34H,1,10-12H2,2-6H3,(H,29,36)(H2,27,30,31)/t18-,19+/m0/s1.

What are the key properties of 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide?

2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide has a molecular weight of 514.03 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-N-[(3S,4R)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-3,5-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 151194634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).