6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol

C27H38F2N6O3 — CID 167629923

IUPAC6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol
SMILESCN1CC=C(c2ccc(N)c(C(N)=O)c2F)CC1.CN1CCC(c2ccc(N)c(C(N)=O)c2F)CC1.CO
InChIInChI=1S/C13H18FN3O.C13H16FN3O.CH4O/c2*1-17-6-4-8(5-7-17)9-2-3-10(15)11(12(9)14)13(16)18;1-2/h2-3,8H,4-7,15H2,1H3,(H2,16,18);2-4H,5-7,15H2,1H3,(H2,16,18);2H,1H3
InChIKeyNQIDPPAKRNHLRP-UHFFFAOYSA-N
MW532.64 g/mol
LogP2.15
Rot. Bonds4

About 6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol

6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol (PubChem CID 167629923) has the molecular formula C27H38F2N6O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is 6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol.

Molecular Properties

Compound Name6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol
PubChem CID167629923
Molecular FormulaC27H38F2N6O3
Molecular Weight532.64 g/mol
Exact Mass532.30
IUPAC Name6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol
SMILESCN1CC=C(c2ccc(N)c(C(N)=O)c2F)CC1.CN1CCC(c2ccc(N)c(C(N)=O)c2F)CC1.CO
InChIInChI=1S/C13H18FN3O.C13H16FN3O.CH4O/c2*1-17-6-4-8(5-7-17)9-2-3-10(15)11(12(9)14)13(16)18;1-2/h2-3,8H,4-7,15H2,1H3,(H2,16,18);2-4H,5-7,15H2,1H3,(H2,16,18);2H,1H3
InChIKeyNQIDPPAKRNHLRP-UHFFFAOYSA-N
XLogP2.15
TPSA164.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-difluorophenyl)-1-methylpiperidine
CID 57438792
methyl 2-fluoro-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzoate;methyl 2-fluoro-5-(1-methylpiperidin-4-yl)benzoate
CID 158206574
3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline
CID 171834729
2-fluoro-3-(1-methylpiperidin-4-yl)benzonitrile
CID 11535874
3-(difluoromethyl)-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline
CID 156516025
4-(1-methylpiperidin-4-yl)benzene-1,3-diamine
CID 142507693
2-cyclopropyl-4-(1-methylpiperidin-4-yl)aniline
CID 168888643
(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 79767871
N-cyclopropyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-2-carboxamide
CID 143934489
N-methyl-2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanesulfonamide;N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide;triethylsilane
CID 159806211
1-[(3-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)indole-2-carboxamide;hydrochloride
CID 68588020
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;1-methylpiperidin-4-one;3-(1-methylpiperidin-4-yl)-1H-indol-5-amine;molecular hydrogen;5-nitro-1H-indole
CID 159304325

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol?
The IUPAC name of 6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol (CID 167629923) is 6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol.
What is the SMILES notation for 6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol?
The canonical SMILES for 6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol is CN1CC=C(c2ccc(N)c(C(N)=O)c2F)CC1.CN1CCC(c2ccc(N)c(C(N)=O)c2F)CC1.CO.
What is the InChIKey of 6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol?
The InChIKey is NQIDPPAKRNHLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O.C13H16FN3O.CH4O/c2*1-17-6-4-8(5-7-17)9-2-3-10(15)11(12(9)14)13(16)18;1-2/h2-3,8H,4-7,15H2,1H3,(H2,16,18);2-4H,5-7,15H2,1H3,(H2,16,18);2H,1H3.
What are the key properties of 6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol?
6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol has a molecular weight of 532.64 g/mol, XLogP of 2.15, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzamide;6-amino-2-fluoro-3-(1-methylpiperidin-4-yl)benzamide;methanol is sourced from PubChem (CID 167629923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).