5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one

C48H41N9O2 — CID 143929620

IUPAC5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one
SMILESC=C(Nc1nc2c(-c3ccc4c(c3)CN(Cc3cccc(/C=C(\C)Nc5nc6c(-c7ccc(OCc8ccccc8)cc7)cccn6n5)c3)C4=O)cccn2n1)C1CC1
InChIInChI=1S/C48H41N9O2/c1-31(49-47-51-44-41(13-7-23-56(44)53-47)37-17-20-40(21-18-37)59-30-33-9-4-3-5-10-33)25-34-11-6-12-35(26-34)28-55-29-39-27-38(19-22-43(39)46(55)58)42-14-8-24-57-45(42)52-48(54-57)50-32(2)36-15-16-36/h3-14,17-27,36H,2,15-16,28-30H2,1H3,(H,49,53)(H,50,54)/b31-25+
InChIKeyUSMAAFLVYIOYBY-QCKNELIISA-N
MW775.92 g/mol
LogP9.65
Rot. Bonds13

About 5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one

5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one (PubChem CID 143929620) has the molecular formula C48H41N9O2 and a molecular weight of 775.92 g/mol. Its IUPAC name is 5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one
PubChem CID143929620
Molecular FormulaC48H41N9O2
Molecular Weight775.92 g/mol
Exact Mass775.34
IUPAC Name5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one
SMILESC=C(Nc1nc2c(-c3ccc4c(c3)CN(Cc3cccc(/C=C(\C)Nc5nc6c(-c7ccc(OCc8ccccc8)cc7)cccn6n5)c3)C4=O)cccn2n1)C1CC1
InChIInChI=1S/C48H41N9O2/c1-31(49-47-51-44-41(13-7-23-56(44)53-47)37-17-20-40(21-18-37)59-30-33-9-4-3-5-10-33)25-34-11-6-12-35(26-34)28-55-29-39-27-38(19-22-43(39)46(55)58)42-14-8-24-57-45(42)52-48(54-57)50-32(2)36-15-16-36/h3-14,17-27,36H,2,15-16,28-30H2,1H3,(H,49,53)(H,50,54)/b31-25+
InChIKeyUSMAAFLVYIOYBY-QCKNELIISA-N
XLogP9.65
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.92
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one 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

N-Cyclopropyl-2-Methyl-4-(7-{[2-(Morpholin-4-Yl)ethyl]amino}-5-Phenoxypyrazolo[1,5-A]pyrimidin-3-Yl)benzamide
CID 90176196
1-[4-[4-(Furan-2-yl)phenyl]-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 56664889
1-[4-[4-(Furan-2-yl)phenyl]-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea
CID 56678499
N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 90176154
3-(4-(3-(2-(2-(2-(4-((R)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)ethoxy)propyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 156259935
3-[6-[3-[2-[2-[2-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162676852
US9555022, Example 03.02
CID 54768804
US9555022, Example 03.04
CID 54769276
US9555022, Example 01.02
CID 68002594
Trk-IN-24
CID 168490199
3-[7-[3-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156259937
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[4-(2-methoxyethoxy)phenyl]-1-methylindol-6-yl]-4-methylbenzamide
CID 172221550

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one (CID 143929620) is 5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one is C=C(Nc1nc2c(-c3ccc4c(c3)CN(Cc3cccc(/C=C(\C)Nc5nc6c(-c7ccc(OCc8ccccc8)cc7)cccn6n5)c3)C4=O)cccn2n1)C1CC1.
What is the InChIKey of 5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is USMAAFLVYIOYBY-QCKNELIISA-N. The full InChI is InChI=1S/C48H41N9O2/c1-31(49-47-51-44-41(13-7-23-56(44)53-47)37-17-20-40(21-18-37)59-30-33-9-4-3-5-10-33)25-34-11-6-12-35(26-34)28-55-29-39-27-38(19-22-43(39)46(55)58)42-14-8-24-57-45(42)52-48(54-57)50-32(2)36-15-16-36/h3-14,17-27,36H,2,15-16,28-30H2,1H3,(H,49,53)(H,50,54)/b31-25+.
What are the key properties of 5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one?
5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 775.92 g/mol, XLogP of 9.65, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-cyclopropylethenylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-[[3-[(E)-2-[[8-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]prop-1-enyl]phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 143929620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).