2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde

C40H44F2N10O — CID 158336171

IUPAC2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde
SMILESCCc1cc(C(C#N)N2CCC(F)(F)CC2)ccc1N(C)c1cc2c(cn1)ncn2C.CCc1cc(C=O)ccc1N(C)c1cc2c(cn1)ncn2C
InChIInChI=1S/C23H26F2N6.C17H18N4O/c1-4-16-11-17(21(13-26)31-9-7-23(24,25)8-10-31)5-6-19(16)30(3)22-12-20-18(14-27-22)28-15-29(20)2;1-4-13-7-12(10-22)5-6-15(13)21(3)17-8-16-14(9-18-17)19-11-20(16)2/h5-6,11-12,14-15,21H,4,7-10H2,1-3H3;5-11H,4H2,1-3H3
InChIKeyGQPKHVOKFJJXCL-UHFFFAOYSA-N
MW718.86 g/mol
LogP7.71
Rot. Bonds9

About 2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde

2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde (PubChem CID 158336171) has the molecular formula C40H44F2N10O and a molecular weight of 718.86 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde
PubChem CID158336171
Molecular FormulaC40H44F2N10O
Molecular Weight718.86 g/mol
Exact Mass718.37
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde
SMILESCCc1cc(C(C#N)N2CCC(F)(F)CC2)ccc1N(C)c1cc2c(cn1)ncn2C.CCc1cc(C=O)ccc1N(C)c1cc2c(cn1)ncn2C
InChIInChI=1S/C23H26F2N6.C17H18N4O/c1-4-16-11-17(21(13-26)31-9-7-23(24,25)8-10-31)5-6-19(16)30(3)22-12-20-18(14-27-22)28-15-29(20)2;1-4-13-7-12(10-22)5-6-15(13)21(3)17-8-16-14(9-18-17)19-11-20(16)2/h5-6,11-12,14-15,21H,4,7-10H2,1-3H3;5-11H,4H2,1-3H3
InChIKeyGQPKHVOKFJJXCL-UHFFFAOYSA-N
XLogP7.71
TPSA112.00 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde with MolForge

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Related Compounds

N-(4-methyl-3-(1-(6-(2-(pyridin-2-yl)ethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
CID 46880073
N-(2,6-difluorophenyl)-3-(3-(2-(3-(3-(dimethylamino)propoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571763
6-(6-Amino-5-cyanopyrimidin-4-yl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide
CID 134381201
1-[5-[2-[[5-[(4-Ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone
CID 137497356
1-[5-[5-Fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone
CID 137497362
5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-N,N-dimethyl-1-propan-2-ylindole-2-carboxamide
CID 137507679
4-fluoro-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-1-propan-2-ylindole-2-carboxamide
CID 137507680
1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide
CID 137507751
1-cyclopentyl-5-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide
CID 137540724
(4-Fluoropiperidin-1-yl)-(3-methyl-1-pyrimidin-5-ylindol-5-yl)methanone
CID 156811435
N,N-dimethyl-3-[3-(1-methylindol-5-yl)imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 155544741
4-[8-[4-(dimethylamino)piperidin-1-yl]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
CID 118647592

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde (CID 158336171) is 2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde is CCc1cc(C(C#N)N2CCC(F)(F)CC2)ccc1N(C)c1cc2c(cn1)ncn2C.CCc1cc(C=O)ccc1N(C)c1cc2c(cn1)ncn2C.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde?
The InChIKey is GQPKHVOKFJJXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6.C17H18N4O/c1-4-16-11-17(21(13-26)31-9-7-23(24,25)8-10-31)5-6-19(16)30(3)22-12-20-18(14-27-22)28-15-29(20)2;1-4-13-7-12(10-22)5-6-15(13)21(3)17-8-16-14(9-18-17)19-11-20(16)2/h5-6,11-12,14-15,21H,4,7-10H2,1-3H3;5-11H,4H2,1-3H3.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde?
2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde has a molecular weight of 718.86 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-2-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]acetonitrile;3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]benzaldehyde is sourced from PubChem (CID 158336171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).