4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

C23H26F2N6O — CID 137232699

IUPAC4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCCNC(=O)C1=CC2=C(N3C[C@@H](C)N[C@@H](C)C3)C=CNC2n2c1nc1cc(F)c(F)cc12
InChIInChI=1S/C23H26F2N6O/c1-4-26-23(32)15-7-14-19(30-10-12(2)28-13(3)11-30)5-6-27-21(14)31-20-9-17(25)16(24)8-18(20)29-22(15)31/h5-9,12-13,21,27-28H,4,10-11H2,1-3H3,(H,26,32)/t12-,13+,21?
InChIKeyBZDWMADXUNLKLO-YPHPFWRLSA-N
MW440.50 g/mol
LogP2.40
Rot. Bonds3

About 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 137232699) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID137232699
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCCNC(=O)C1=CC2=C(N3C[C@@H](C)N[C@@H](C)C3)C=CNC2n2c1nc1cc(F)c(F)cc12
InChIInChI=1S/C23H26F2N6O/c1-4-26-23(32)15-7-14-19(30-10-12(2)28-13(3)11-30)5-6-27-21(14)31-20-9-17(25)16(24)8-18(20)29-22(15)31/h5-9,12-13,21,27-28H,4,10-11H2,1-3H3,(H,26,32)/t12-,13+,21?
InChIKeyBZDWMADXUNLKLO-YPHPFWRLSA-N
XLogP2.40
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 122523581
6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide
CID 177078834
N-ethyl-4-(5-fluoro-2-methylbenzimidazol-1-yl)benzamide
CID 58284883
2-(3,5-dimethylpiperazin-1-yl)-N-ethylacetamide
CID 63873526
5,6-difluoro-2-methyl-1-piperidin-4-ylbenzimidazole
CID 82146059
2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide
CID 139724125
5,6-difluoro-1-piperidin-4-yl-2-thiophen-2-ylbenzimidazole
CID 94749411
2-(3,5-dimethylpiperazin-1-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 63871978
2-(5,6-difluoro-2-methylbenzimidazol-1-yl)propanoic acid
CID 82146050
N-ethyl-5-[4-[(5-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide
CID 169102626
1-[6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-4-fluoro-3-[(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]indazol-1-yl]propan-1-one
CID 176566366
6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 146153254

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (CID 137232699) is 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is CCNC(=O)C1=CC2=C(N3C[C@@H](C)N[C@@H](C)C3)C=CNC2n2c1nc1cc(F)c(F)cc12.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is BZDWMADXUNLKLO-YPHPFWRLSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-4-26-23(32)15-7-14-19(30-10-12(2)28-13(3)11-30)5-6-27-21(14)31-20-9-17(25)16(24)8-18(20)29-22(15)31/h5-9,12-13,21,27-28H,4,10-11H2,1-3H3,(H,26,32)/t12-,13+,21?.
What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-ethyl-9,10-difluoro-1,12a-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 137232699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).