N-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide

C46H55FN10O2 — CID 123782723

IUPACN-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide
SMILESCCN(CC)c1cc2nc(C3CCCCC3)[nH]c2cc1NC(=O)c1cc(F)cc(CCN(CC)c2cc3nc(C4CCCCC4)[nH]c3cc2NC(=O)c2ccnnc2)c1
InChIInChI=1S/C46H55FN10O2/c1-4-56(5-2)41-26-37-35(50-43(52-37)30-13-9-7-10-14-30)24-39(41)55-46(59)33-21-29(22-34(47)23-33)18-20-57(6-3)42-27-38-36(51-44(53-38)31-15-11-8-12-16-31)25-40(42)54-45(58)32-17-19-48-49-28-32/h17,19,21-28,30-31H,4-16,18,20H2,1-3H3,(H,50,52)(H,51,53)(H,54,58)(H,55,59)
InChIKeyCFOHZOLDDMTXOH-UHFFFAOYSA-N
MW799.01 g/mol
LogP9.88
Rot. Bonds14

About N-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide

N-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide (PubChem CID 123782723) has the molecular formula C46H55FN10O2 and a molecular weight of 799.01 g/mol. Its IUPAC name is N-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide
PubChem CID123782723
Molecular FormulaC46H55FN10O2
Molecular Weight799.01 g/mol
Exact Mass798.45
IUPAC NameN-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide
SMILESCCN(CC)c1cc2nc(C3CCCCC3)[nH]c2cc1NC(=O)c1cc(F)cc(CCN(CC)c2cc3nc(C4CCCCC4)[nH]c3cc2NC(=O)c2ccnnc2)c1
InChIInChI=1S/C46H55FN10O2/c1-4-56(5-2)41-26-37-35(50-43(52-37)30-13-9-7-10-14-30)24-39(41)55-46(59)33-21-29(22-34(47)23-33)18-20-57(6-3)42-27-38-36(51-44(53-38)31-15-11-8-12-16-31)25-40(42)54-45(58)32-17-19-48-49-28-32/h17,19,21-28,30-31H,4-16,18,20H2,1-3H3,(H,50,52)(H,51,53)(H,54,58)(H,55,59)
InChIKeyCFOHZOLDDMTXOH-UHFFFAOYSA-N
XLogP9.88
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.01
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(pyridin-3-yl)-1H-pyrazole-5-carboxamide
CID 23646206
6-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyridine-3-carboxamide
CID 9978508
2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[[(1S)-2-methyl-1-pyridin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
CID 138661878
5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyridine-3-carboxamide
CID 44143505
SGC-iMLLT
CID 134820948
N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-4,5-dicarboxamide
CID 165368447
[6-[4-(Dimethylamino)-1-piperidinyl]-1H-benzimidazol-2-yl][2-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone
CID 49785303
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[5-[(3-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]methanone
CID 66554717
N-methyl-2-phenyl-6-(pyridazine-4-carbonylamino)-3H-benzimidazole-5-carboxamide
CID 165415057
N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 44530644
2-[4-[4-[6-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]cyclohexyl]acetic acid
CID 71812624
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[6-[(4-pyridin-2-ylphenyl)methylamino]-1H-benzimidazol-2-yl]-1H-indazole-5-carboxamide
CID 136176136

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide?
The IUPAC name of N-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide (CID 123782723) is N-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide?
The canonical SMILES for N-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide is CCN(CC)c1cc2nc(C3CCCCC3)[nH]c2cc1NC(=O)c1cc(F)cc(CCN(CC)c2cc3nc(C4CCCCC4)[nH]c3cc2NC(=O)c2ccnnc2)c1.
What is the InChIKey of N-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide?
The InChIKey is CFOHZOLDDMTXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55FN10O2/c1-4-56(5-2)41-26-37-35(50-43(52-37)30-13-9-7-10-14-30)24-39(41)55-46(59)33-21-29(22-34(47)23-33)18-20-57(6-3)42-27-38-36(51-44(53-38)31-15-11-8-12-16-31)25-40(42)54-45(58)32-17-19-48-49-28-32/h17,19,21-28,30-31H,4-16,18,20H2,1-3H3,(H,50,52)(H,51,53)(H,54,58)(H,55,59).
What are the key properties of N-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide?
N-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide has a molecular weight of 799.01 g/mol, XLogP of 9.88, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexyl-6-[2-[3-[[2-cyclohexyl-6-(diethylamino)-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-3H-benzimidazol-5-yl]pyridazine-4-carboxamide is sourced from PubChem (CID 123782723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).