3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine

C51H62F4N8O7 — CID 145133041

IUPAC3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine
SMILESC=C/C=C(\C=C/C)CC(NC(=O)CCc1nc2ncccc2[nH]1)C(=O)O.CC(C)(F)CF.CC(F)(F)Oc1ccc(Cn2c(CCC=O)nc3cccnc32)cc1.CNCCc1ccccc1.O=CO
InChIInChI=1S/C19H22N4O3.C18H17F2N3O2.C9H13N.C4H8F2.CH2O2/c1-3-6-13(7-4-2)12-15(19(25)26)22-17(24)10-9-16-21-14-8-5-11-20-18(14)23-16;1-18(19,20)25-14-8-6-13(7-9-14)12-23-16(5-3-11-24)22-15-4-2-10-21-17(15)23;1-10-8-7-9-5-3-2-4-6-9;1-4(2,6)3-5;2-1-3/h3-8,11,15H,1,9-10,12H2,2H3,(H,22,24)(H,25,26)(H,20,21,23);2,4,6-11H,3,5,12H2,1H3;2-6,10H,7-8H2,1H3;3H2,1-2H3;1H,(H,2,3)/b7-4-,13-6+;;;;
InChIKeyDASKRDZLJIDZGU-IWKBLNSISA-N
MW975.10 g/mol
LogP8.99
Rot. Bonds20

About 3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine

3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine (PubChem CID 145133041) has the molecular formula C51H62F4N8O7 and a molecular weight of 975.10 g/mol. Its IUPAC name is 3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine.

Molecular Properties

Compound Name3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine
PubChem CID145133041
Molecular FormulaC51H62F4N8O7
Molecular Weight975.10 g/mol
Exact Mass974.47
IUPAC Name3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine
SMILESC=C/C=C(\C=C/C)CC(NC(=O)CCc1nc2ncccc2[nH]1)C(=O)O.CC(C)(F)CF.CC(F)(F)Oc1ccc(Cn2c(CCC=O)nc3cccnc32)cc1.CNCCc1ccccc1.O=CO
InChIInChI=1S/C19H22N4O3.C18H17F2N3O2.C9H13N.C4H8F2.CH2O2/c1-3-6-13(7-4-2)12-15(19(25)26)22-17(24)10-9-16-21-14-8-5-11-20-18(14)23-16;1-18(19,20)25-14-8-6-13(7-9-14)12-23-16(5-3-11-24)22-15-4-2-10-21-17(15)23;1-10-8-7-9-5-3-2-4-6-9;1-4(2,6)3-5;2-1-3/h3-8,11,15H,1,9-10,12H2,2H3,(H,22,24)(H,25,26)(H,20,21,23);2,4,6-11H,3,5,12H2,1H3;2-6,10H,7-8H2,1H3;3H2,1-2H3;1H,(H,2,3)/b7-4-,13-6+;;;;
InChIKeyDASKRDZLJIDZGU-IWKBLNSISA-N
XLogP8.99
TPSA214.31 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.10
LogP ≤ 58.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9796708, Example 1012
CID 90420347
US9796708, Example 1011
CID 90420686
3H-imidazo[4,5-c]pyridin-2-ylmethyl N-[(2R)-1-[[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 44363624
3H-imidazo[4,5-c]pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 44363625
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-(3H-imidazo[4,5-c]pyridin-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44363720
2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-pyridin-3-ylethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 117076940
[2-Benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 18687535
[(2R,4R)-2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 21970309
[(2R,4S)-2-benzyl-4-[[3-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 21970327
N-methyl-4-[4-[[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
CID 44554258
N-methyl-4-[4-[[2-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 44554259
2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(2-methyl-1H-imidazol-5-yl)propanoic acid
CID 67982474

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine?
The IUPAC name of 3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine (CID 145133041) is 3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine.
What is the SMILES notation for 3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine?
The canonical SMILES for 3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine is C=C/C=C(\C=C/C)CC(NC(=O)CCc1nc2ncccc2[nH]1)C(=O)O.CC(C)(F)CF.CC(F)(F)Oc1ccc(Cn2c(CCC=O)nc3cccnc32)cc1.CNCCc1ccccc1.O=CO.
What is the InChIKey of 3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine?
The InChIKey is DASKRDZLJIDZGU-IWKBLNSISA-N. The full InChI is InChI=1S/C19H22N4O3.C18H17F2N3O2.C9H13N.C4H8F2.CH2O2/c1-3-6-13(7-4-2)12-15(19(25)26)22-17(24)10-9-16-21-14-8-5-11-20-18(14)23-16;1-18(19,20)25-14-8-6-13(7-9-14)12-23-16(5-3-11-24)22-15-4-2-10-21-17(15)23;1-10-8-7-9-5-3-2-4-6-9;1-4(2,6)3-5;2-1-3/h3-8,11,15H,1,9-10,12H2,2H3,(H,22,24)(H,25,26)(H,20,21,23);2,4,6-11H,3,5,12H2,1H3;2-6,10H,7-8H2,1H3;3H2,1-2H3;1H,(H,2,3)/b7-4-,13-6+;;;;.
What are the key properties of 3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine?
3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine has a molecular weight of 975.10 g/mol, XLogP of 8.99, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(1,1-difluoroethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanal;1,2-difluoro-2-methylpropane;formic acid;(4Z)-2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)propanoylamino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;N-methyl-2-phenylethanamine is sourced from PubChem (CID 145133041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).