1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea

C38H39ClFN9O — CID 91518969

IUPAC1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea
SMILESCN1CCC(N(C(=O)N(c2ccc(Cl)cc2)c2ccc(F)nc2)C2CCN(C)C(c3nc4ccccc4[nH]3)C2)CC1c1nc2ccccc2[nH]1
InChIInChI=1S/C38H39ClFN9O/c1-46-19-17-26(21-33(46)36-42-29-7-3-4-8-30(29)43-36)49(27-18-20-47(2)34(22-27)37-44-31-9-5-6-10-32(31)45-37)38(50)48(25-13-11-24(39)12-14-25)28-15-16-35(40)41-23-28/h3-16,23,26-27,33-34H,17-22H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyMTBQLAIQVCPNEP-UHFFFAOYSA-N
MW692.24 g/mol
LogP7.86
Rot. Bonds6

About 1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea

1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea (PubChem CID 91518969) has the molecular formula C38H39ClFN9O and a molecular weight of 692.24 g/mol. Its IUPAC name is 1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea.

Molecular Properties

Compound Name1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea
PubChem CID91518969
Molecular FormulaC38H39ClFN9O
Molecular Weight692.24 g/mol
Exact Mass691.30
IUPAC Name1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea
SMILESCN1CCC(N(C(=O)N(c2ccc(Cl)cc2)c2ccc(F)nc2)C2CCN(C)C(c3nc4ccccc4[nH]3)C2)CC1c1nc2ccccc2[nH]1
InChIInChI=1S/C38H39ClFN9O/c1-46-19-17-26(21-33(46)36-42-29-7-3-4-8-30(29)43-36)49(27-18-20-47(2)34(22-27)37-44-31-9-5-6-10-32(31)45-37)38(50)48(25-13-11-24(39)12-14-25)28-15-16-35(40)41-23-28/h3-16,23,26-27,33-34H,17-22H2,1-2H3,(H,42,43)(H,44,45)
InChIKeyMTBQLAIQVCPNEP-UHFFFAOYSA-N
XLogP7.86
TPSA100.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.24
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-9-pyridin-3-ylpurin-6-amine
CID 145966696
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)urea
CID 25167313
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-pyridin-3-ylurea
CID 57539065
N-[3-[6-(6-chloro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76317863
N-[3-[6-(5-chloro-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76328738
N-[3-[6-(2-chloro-4-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76336047
8-chloro-N-[3-[4-[3-[(8-chloropyrrolo[1,2-a]quinoxalin-4-yl)amino]propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine
CID 5248197
6-Chloro-2-[(R)-4-(3-chloro-pyridin-2-yl)-2-methyl-piperazin-1-yl]-1H-benzoimidazole
CID 44391233
(S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-(4-(pyrazin-2-yl)piperidin-1-yl)propan-1-one
CID 53326530
N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-pyridin-3-ylpurin-6-amine
CID 145967302
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-9-pyridin-3-ylpurin-6-amine
CID 145970735
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-pyridin-3-ylpurin-6-amine
CID 145975378

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea?
The IUPAC name of 1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea (CID 91518969) is 1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea.
What is the SMILES notation for 1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea?
The canonical SMILES for 1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea is CN1CCC(N(C(=O)N(c2ccc(Cl)cc2)c2ccc(F)nc2)C2CCN(C)C(c3nc4ccccc4[nH]3)C2)CC1c1nc2ccccc2[nH]1.
What is the InChIKey of 1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea?
The InChIKey is MTBQLAIQVCPNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClFN9O/c1-46-19-17-26(21-33(46)36-42-29-7-3-4-8-30(29)43-36)49(27-18-20-47(2)34(22-27)37-44-31-9-5-6-10-32(31)45-37)38(50)48(25-13-11-24(39)12-14-25)28-15-16-35(40)41-23-28/h3-16,23,26-27,33-34H,17-22H2,1-2H3,(H,42,43)(H,44,45).
What are the key properties of 1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea?
1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea has a molecular weight of 692.24 g/mol, XLogP of 7.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-chlorophenyl)-3-(6-fluoro-3-pyridinyl)urea is sourced from PubChem (CID 91518969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).