6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane

C44H47Cl2F2IN14O4S2 — CID 165047313

About 6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane

6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane (PubChem CID 165047313) has the molecular formula C44H47Cl2F2IN14O4S2 and a molecular weight of 1135.89 g/mol. Its IUPAC name is 6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane
• PubChem CID: 165047313
• Molecular Formula: C44H47Cl2F2IN14O4S2
• Molecular Weight: 1135.89 g/mol
• Exact Mass: 1134.17
• IUPAC Name: 6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane
• SMILES: C#Cc1nn([C@H]2CCN(C(=O)C=C)C2)c(NC)c1C(N)=O.C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc4ncn(C)c4c(F)c3Cl)c(C(N)=O)c2NC)C1.Cn1cnc2cc(I)c(Cl)c(F)c21.S.S
• InChI: InChI=1S/C22H21ClFN7O2.C14H17N5O2.C8H5ClFIN2.2H2S/c1-4-16(32)30-8-7-13(10-30)31-22(26-2)17(21(25)33)14(28-31)6-5-12-9-15-20(19(24)18(12)23)29(3)11-27-15;1-4-10-12(13(15)21)14(16-3)19(17-10)9-6-7-18(8-9)11(20)5-2;1-13-3-12-5-2-4(11)6(9)7(10)8(5)13;;/h4,9,11,13,26H,1,7-8,10H2,2-3H3,(H2,25,33);1,5,9,16H,2,6-8H2,3H3,(H2,15,21);2-3H,1H3;2*1H2/t13-;9-;;;/m00.../s1
• InChIKey: PCQBBJOTDAMNLC-YWIVEBKLSA-N
• XLogP: 5.22
• TPSA: 222.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.89
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane?

The IUPAC name of 6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane (CID 165047313) is 6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane.

What is the SMILES notation for 6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane?

The canonical SMILES for 6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane is C#Cc1nn([C@H]2CCN(C(=O)C=C)C2)c(NC)c1C(N)=O.C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc4ncn(C)c4c(F)c3Cl)c(C(N)=O)c2NC)C1.Cn1cnc2cc(I)c(Cl)c(F)c21.S.S.

What is the InChIKey of 6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane?

The InChIKey is PCQBBJOTDAMNLC-YWIVEBKLSA-N. The full InChI is InChI=1S/C22H21ClFN7O2.C14H17N5O2.C8H5ClFIN2.2H2S/c1-4-16(32)30-8-7-13(10-30)31-22(26-2)17(21(25)33)14(28-31)6-5-12-9-15-20(19(24)18(12)23)29(3)11-27-15;1-4-10-12(13(15)21)14(16-3)19(17-10)9-6-7-18(8-9)11(20)5-2;1-13-3-12-5-2-4(11)6(9)7(10)8(5)13;;/h4,9,11,13,26H,1,7-8,10H2,2-3H3,(H2,25,33);1,5,9,16H,2,6-8H2,3H3,(H2,15,21);2-3H,1H3;2*1H2/t13-;9-;;;/m00.../s1.

What are the key properties of 6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane?

6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane has a molecular weight of 1135.89 g/mol, XLogP of 5.22, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-fluoro-5-iodo-1-methylbenzimidazole;3-[2-(6-chloro-7-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;sulfane is sourced from PubChem (CID 165047313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).