4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide

C31H28FN5O3 — CID 158233125

IUPAC4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1nc2ccc(-c3ccc(CC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H28FN5O3/c1-36(2)30(39)23-10-14-27(28(18-23)40-3)33-31-34-29-15-11-24(19-37(29)35-31)22-8-4-20(5-9-22)16-26(38)17-21-6-12-25(32)13-7-21/h4-15,18-19H,16-17H2,1-3H3,(H,33,35)
InChIKeyGEPYQPAGBBNJEZ-UHFFFAOYSA-N
MW537.60 g/mol
LogP5.34
Rot. Bonds9

About 4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide

4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide (PubChem CID 158233125) has the molecular formula C31H28FN5O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is 4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
PubChem CID158233125
Molecular FormulaC31H28FN5O3
Molecular Weight537.60 g/mol
Exact Mass537.22
IUPAC Name4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1nc2ccc(-c3ccc(CC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H28FN5O3/c1-36(2)30(39)23-10-14-27(28(18-23)40-3)33-31-34-29-15-11-24(19-37(29)35-31)22-8-4-20(5-9-22)16-26(38)17-21-6-12-25(32)13-7-21/h4-15,18-19H,16-17H2,1-3H3,(H,33,35)
InChIKeyGEPYQPAGBBNJEZ-UHFFFAOYSA-N
XLogP5.34
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide with MolForge

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Related Compounds

N-[2-[acetyl(methyl)amino]ethyl]-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 159253885
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 90034274
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 70980322
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide
CID 66574816
3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 148944006
1-[4-[2-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-ethoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3-(4-fluorophenyl)propan-2-one
CID 158844289
3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 66574856
tert-butyl 2-[4-[2-[2-methoxy-4-(2,2,2-trifluoroethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetate
CID 146949020
N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
CID 54771040
tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 159345068
2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
CID 54769275
N-ethyl-3-methoxy-N-methyl-4-[(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzamide
CID 118103817

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide (CID 158233125) is 4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide is COc1cc(C(=O)N(C)C)ccc1Nc1nc2ccc(-c3ccc(CC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
The InChIKey is GEPYQPAGBBNJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O3/c1-36(2)30(39)23-10-14-27(28(18-23)40-3)33-31-34-29-15-11-24(19-37(29)35-31)22-8-4-20(5-9-22)16-26(38)17-21-6-12-25(32)13-7-21/h4-15,18-19H,16-17H2,1-3H3,(H,33,35).
What are the key properties of 4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide?
4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide has a molecular weight of 537.60 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 158233125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).