5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C26H28ClN7O3 — CID 168927542

About 5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 168927542) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is 5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 168927542
• Molecular Formula: C26H28ClN7O3
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.19
• IUPAC Name: 5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4c3cnn4C)c(C(N)=O)c2N)C[C@@H]1COC
• InChI: InChI=1S/C26H28ClN7O3/c1-4-22(35)33-12-15(9-16(33)13-37-3)34-25(28)23(26(29)36)21(31-34)8-7-17-19-11-30-32(2)24(19)18(10-20(17)27)14-5-6-14/h4,10-11,14-16H,1,5-6,9,12-13,28H2,2-3H3,(H2,29,36)/t15-,16+/m0/s1
• InChIKey: MGSJVJOOHHOUHT-JKSUJKDBSA-N
• XLogP: 2.36
• TPSA: 134.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 168927542) is 5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4c3cnn4C)c(C(N)=O)c2N)C[C@@H]1COC.

What is the InChIKey of 5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The InChIKey is MGSJVJOOHHOUHT-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c1-4-22(35)33-12-15(9-16(33)13-37-3)34-25(28)23(26(29)36)21(31-34)8-7-17-19-11-30-32(2)24(19)18(10-20(17)27)14-5-6-14/h4,10-11,14-16H,1,5-6,9,12-13,28H2,2-3H3,(H2,29,36)/t15-,16+/m0/s1.

What are the key properties of 5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 522.01 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 168927542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).