1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one

C56H68F2N11O5+ — CID 177356421

IUPAC1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one
SMILESCNc1ccn(C2=CC(C)Nc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7cc8c(cc7F)n(C7CCC[N+](=O)C7=O)c(=O)n8C7CC7)CC6)CC5)cc4F)CC2)n3C)c(=O)c1
InChIInChI=1S/C56H67F2N11O5/c1-34-25-39(27-45(58)52(34)38-12-18-64(19-13-38)36(3)47-30-43-48(26-35(2)60-53(43)61(47)5)66-20-14-41(59-4)29-51(66)70)54(71)65-16-10-37(11-17-65)32-62-21-23-63(24-22-62)33-40-28-49-50(31-44(40)57)69(56(73)68(49)42-8-9-42)46-7-6-15-67(74)55(46)72/h12,14,20,25-31,35-37,42,46,60H,6-11,13,15-19,21-24,32-33H2,1-5H3/p+1/t35?,36-,46?/m0/s1
InChIKeyLWQGVLIRFIJHCG-QNZZDOQTSA-O
MW1013.23 g/mol
LogP7.13
Rot. Bonds12

About 1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one

1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one (PubChem CID 177356421) has the molecular formula C56H68F2N11O5+ and a molecular weight of 1013.23 g/mol. Its IUPAC name is 1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one.

Molecular Properties

Compound Name1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one
PubChem CID177356421
Molecular FormulaC56H68F2N11O5+
Molecular Weight1013.23 g/mol
Exact Mass1012.54
IUPAC Name1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one
SMILESCNc1ccn(C2=CC(C)Nc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7cc8c(cc7F)n(C7CCC[N+](=O)C7=O)c(=O)n8C7CC7)CC6)CC5)cc4F)CC2)n3C)c(=O)c1
InChIInChI=1S/C56H67F2N11O5/c1-34-25-39(27-45(58)52(34)38-12-18-64(19-13-38)36(3)47-30-43-48(26-35(2)60-53(43)61(47)5)66-20-14-41(59-4)29-51(66)70)54(71)65-16-10-37(11-17-65)32-62-21-23-63(24-22-62)33-40-28-49-50(31-44(40)57)69(56(73)68(49)42-8-9-42)46-7-6-15-67(74)55(46)72/h12,14,20,25-31,35-37,42,46,60H,6-11,13,15-19,21-24,32-33H2,1-5H3/p+1/t35?,36-,46?/m0/s1
InChIKeyLWQGVLIRFIJHCG-QNZZDOQTSA-O
XLogP7.13
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.23
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one?
The IUPAC name of 1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one (CID 177356421) is 1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one.
What is the SMILES notation for 1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one?
The canonical SMILES for 1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one is CNc1ccn(C2=CC(C)Nc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7cc8c(cc7F)n(C7CCC[N+](=O)C7=O)c(=O)n8C7CC7)CC6)CC5)cc4F)CC2)n3C)c(=O)c1.
What is the InChIKey of 1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one?
The InChIKey is LWQGVLIRFIJHCG-QNZZDOQTSA-O. The full InChI is InChI=1S/C56H67F2N11O5/c1-34-25-39(27-45(58)52(34)38-12-18-64(19-13-38)36(3)47-30-43-48(26-35(2)60-53(43)61(47)5)66-20-14-41(59-4)29-51(66)70)54(71)65-16-10-37(11-17-65)32-62-21-23-63(24-22-62)33-40-28-49-50(31-44(40)57)69(56(73)68(49)42-8-9-42)46-7-6-15-67(74)55(46)72/h12,14,20,25-31,35-37,42,46,60H,6-11,13,15-19,21-24,32-33H2,1-5H3/p+1/t35?,36-,46?/m0/s1.
What are the key properties of 1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one?
1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one has a molecular weight of 1013.23 g/mol, XLogP of 7.13, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-[[4-[[1-[4-[1-[(1S)-1-[1,6-dimethyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-(1,2-dioxopiperidin-1-ium-3-yl)-5-fluorobenzimidazol-2-one is sourced from PubChem (CID 177356421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).