5-amino-3-[2-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C26H25ClFN7O3 — CID 168927629

About 5-amino-3-[2-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[2-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 168927629) has the molecular formula C26H25ClFN7O3 and a molecular weight of 537.98 g/mol. Its IUPAC name is 5-amino-3-[2-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-3-[2-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 168927629
• Molecular Formula: C26H25ClFN7O3
• Molecular Weight: 537.98 g/mol
• Exact Mass: 537.17
• IUPAC Name: 5-amino-3-[2-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-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#Cc3cc4nnc(F)c(C5CC5)c4cc3Cl)c(C(N)=O)c2N)C[C@@H]1COC
• InChI: InChI=1S/C26H25ClFN7O3/c1-3-21(36)34-11-15(9-16(34)12-38-2)35-25(29)23(26(30)37)19(33-35)7-6-14-8-20-17(10-18(14)27)22(13-4-5-13)24(28)32-31-20/h3,8,10,13,15-16H,1,4-5,9,11-12,29H2,2H3,(H2,30,37)/t15-,16+/m0/s1
• InChIKey: KMPVSPFRYKNDIT-JKSUJKDBSA-N
• XLogP: 2.55
• TPSA: 142.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.98
LogP ≤ 5	2.55
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-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-3-[2-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 168927629) is 5-amino-3-[2-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-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-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-3-[2-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-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#Cc3cc4nnc(F)c(C5CC5)c4cc3Cl)c(C(N)=O)c2N)C[C@@H]1COC.

What is the InChIKey of 5-amino-3-[2-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The InChIKey is KMPVSPFRYKNDIT-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H25ClFN7O3/c1-3-21(36)34-11-15(9-16(34)12-38-2)35-25(29)23(26(30)37)19(33-35)7-6-14-8-20-17(10-18(14)27)22(13-4-5-13)24(28)32-31-20/h3,8,10,13,15-16H,1,4-5,9,11-12,29H2,2H3,(H2,30,37)/t15-,16+/m0/s1.

What are the key properties of 5-amino-3-[2-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

5-amino-3-[2-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 537.98 g/mol, XLogP of 2.55, 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-(6-chloro-4-cyclopropyl-3-fluorocinnolin-7-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 168927629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).