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

C48H63FN10O2 — CID 123928240

IUPACN-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide
SMILESCCCC(CCC)c1nc2cc(N(CC)CC)c(NC(=O)c3cc(F)cc(CCN(CC)c4cc5nc(C(CCC)CCC)[nH]c5cc4NC(=O)c4ccnnc4)c3)cc2[nH]1
InChIInChI=1S/C48H63FN10O2/c1-8-15-32(16-9-2)45-52-37-26-41(43(28-39(37)54-45)58(12-5)13-6)57-48(61)35-23-31(24-36(49)25-35)20-22-59(14-7)44-29-40-38(53-46(55-40)33(17-10-3)18-11-4)27-42(44)56-47(60)34-19-21-50-51-30-34/h19,21,23-30,32-33H,8-18,20,22H2,1-7H3,(H,52,54)(H,53,55)(H,56,60)(H,57,61)
InChIKeyBWTXYTJOFAZEQE-UHFFFAOYSA-N
MW831.10 g/mol
LogP11.16
Rot. Bonds22

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

N-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide (PubChem CID 123928240) has the molecular formula C48H63FN10O2 and a molecular weight of 831.10 g/mol. Its IUPAC name is N-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide
PubChem CID123928240
Molecular FormulaC48H63FN10O2
Molecular Weight831.10 g/mol
Exact Mass830.51
IUPAC NameN-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide
SMILESCCCC(CCC)c1nc2cc(N(CC)CC)c(NC(=O)c3cc(F)cc(CCN(CC)c4cc5nc(C(CCC)CCC)[nH]c5cc4NC(=O)c4ccnnc4)c3)cc2[nH]1
InChIInChI=1S/C48H63FN10O2/c1-8-15-32(16-9-2)45-52-37-26-41(43(28-39(37)54-45)58(12-5)13-6)57-48(61)35-23-31(24-36(49)25-35)20-22-59(14-7)44-29-40-38(53-46(55-40)33(17-10-3)18-11-4)27-42(44)56-47(60)34-19-21-50-51-30-34/h19,21,23-30,32-33H,8-18,20,22H2,1-7H3,(H,52,54)(H,53,55)(H,56,60)(H,57,61)
InChIKeyBWTXYTJOFAZEQE-UHFFFAOYSA-N
XLogP11.16
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.10
LogP ≤ 511.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507883
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
N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-6-phenylpyridine-3-carboxamide
CID 44143504
4-fluoro-N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}benzamide
CID 135566358
1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1H-pyrrol-3-yl]ethanone
CID 154688981
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-fluorophenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024301
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024498
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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide?
The IUPAC name of N-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide (CID 123928240) is N-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide?
The canonical SMILES for N-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide is CCCC(CCC)c1nc2cc(N(CC)CC)c(NC(=O)c3cc(F)cc(CCN(CC)c4cc5nc(C(CCC)CCC)[nH]c5cc4NC(=O)c4ccnnc4)c3)cc2[nH]1.
What is the InChIKey of N-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide?
The InChIKey is BWTXYTJOFAZEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63FN10O2/c1-8-15-32(16-9-2)45-52-37-26-41(43(28-39(37)54-45)58(12-5)13-6)57-48(61)35-23-31(24-36(49)25-35)20-22-59(14-7)44-29-40-38(53-46(55-40)33(17-10-3)18-11-4)27-42(44)56-47(60)34-19-21-50-51-30-34/h19,21,23-30,32-33H,8-18,20,22H2,1-7H3,(H,52,54)(H,53,55)(H,56,60)(H,57,61).
What are the key properties of N-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide?
N-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide has a molecular weight of 831.10 g/mol, XLogP of 11.16, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[3-[[6-(diethylamino)-2-heptan-4-yl-3H-benzimidazol-5-yl]carbamoyl]-5-fluorophenyl]ethyl-ethylamino]-2-heptan-4-yl-3H-benzimidazol-5-yl]pyridazine-4-carboxamide is sourced from PubChem (CID 123928240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).