3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide

C25H28ClN7O2 — CID 168927814

About 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide

3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 168927814) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 168927814
• Molecular Formula: C25H28ClN7O2
• Molecular Weight: 494.00 g/mol
• Exact Mass: 493.20
• IUPAC Name: 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
• SMILES: COC[C@H]1C[C@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC2CC2)CN1
• InChI: InChI=1S/C25H28ClN7O2/c1-35-12-16-9-18(11-28-16)33-25(30-15-3-4-15)23(24(27)34)20(31-33)7-2-14-8-21-22(10-19(14)26)32(13-29-21)17-5-6-17/h8,10,13,15-18,28,30H,3-6,9,11-12H2,1H3,(H2,27,34)/t16-,18+/m1/s1
• InChIKey: KKNYOKWRQPXHPY-AEFFLSMTSA-N
• XLogP: 2.84
• TPSA: 112.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.00
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 168927814) is 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is COC[C@H]1C[C@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC2CC2)CN1.

What is the InChIKey of 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?

The InChIKey is KKNYOKWRQPXHPY-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-35-12-16-9-18(11-28-16)33-25(30-15-3-4-15)23(24(27)34)20(31-33)7-2-14-8-21-22(10-19(14)26)32(13-29-21)17-5-6-17/h8,10,13,15-18,28,30H,3-6,9,11-12H2,1H3,(H2,27,34)/t16-,18+/m1/s1.

What are the key properties of 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?

3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-5-(cyclopropylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 168927814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).