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

C29H25FN6O3 — CID 66574445

IUPAC4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)c(OC)c1
InChIInChI=1S/C29H25FN6O3/c1-31-27(37)21-9-13-24(25(15-21)39-2)33-29-34-26-14-10-22(17-36(26)35-29)19-5-7-20(8-6-19)28(38)32-16-18-3-11-23(30)12-4-18/h3-15,17H,16H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)
InChIKeyWAPGIGHNANPHAZ-UHFFFAOYSA-N
MW524.56 g/mol
LogP4.58
Rot. Bonds8

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

4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 66574445) has the molecular formula C29H25FN6O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is 4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide
PubChem CID66574445
Molecular FormulaC29H25FN6O3
Molecular Weight524.56 g/mol
Exact Mass524.20
IUPAC Name4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)c(OC)c1
InChIInChI=1S/C29H25FN6O3/c1-31-27(37)21-9-13-24(25(15-21)39-2)33-29-34-26-14-10-22(17-36(26)35-29)19-5-7-20(8-6-19)28(38)32-16-18-3-11-23(30)12-4-18/h3-15,17H,16H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)
InChIKeyWAPGIGHNANPHAZ-UHFFFAOYSA-N
XLogP4.58
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide (CID 66574445) is 4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)c(OC)c1.
What is the InChIKey of 4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The InChIKey is WAPGIGHNANPHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3/c1-31-27(37)21-9-13-24(25(15-21)39-2)33-29-34-26-14-10-22(17-36(26)35-29)19-5-7-20(8-6-19)28(38)32-16-18-3-11-23(30)12-4-18/h3-15,17H,16H2,1-2H3,(H,31,37)(H,32,38)(H,33,35).
What are the key properties of 4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide?
4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 524.56 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 66574445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).