3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C27H30ClN7O3 — CID 168927920

About 3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 168927920) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is 3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
• PubChem CID: 168927920
• Molecular Formula: C27H30ClN7O3
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.21
• IUPAC Name: 3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4nc5n(c4cc3Cl)[C@H](C)CC5)c(C(N)=O)c2NC)C[C@@H]1COC
• InChI: InChI=1S/C27H30ClN7O3/c1-5-24(36)33-13-17(11-18(33)14-38-4)35-27(30-3)25(26(29)37)20(32-35)8-7-16-10-21-22(12-19(16)28)34-15(2)6-9-23(34)31-21/h5,10,12,15,17-18,30H,1,6,9,11,13-14H2,2-4H3,(H2,29,37)/t15-,17+,18-/m1/s1
• InChIKey: OKCREBWEWJCDQZ-BPQIPLTHSA-N
• XLogP: 2.91
• TPSA: 120.30 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	536.04
LogP ≤ 5	2.91
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 3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The IUPAC name of 3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 168927920) is 3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

What is the SMILES notation for 3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The canonical SMILES for 3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4nc5n(c4cc3Cl)[C@H](C)CC5)c(C(N)=O)c2NC)C[C@@H]1COC.

What is the InChIKey of 3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The InChIKey is OKCREBWEWJCDQZ-BPQIPLTHSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-5-24(36)33-13-17(11-18(33)14-38-4)35-27(30-3)25(26(29)37)20(32-35)8-7-16-10-21-22(12-19(16)28)34-15(2)6-9-23(34)31-21/h5,10,12,15,17-18,30H,1,6,9,11,13-14H2,2-4H3,(H2,29,37)/t15-,17+,18-/m1/s1.

What are the key properties of 3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 536.04 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1R)-7-chloro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl]ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 168927920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).