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

C30H27FN6O3 — CID 66574573

IUPACN-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide
SMILESCCNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)c(OC)c1
InChIInChI=1S/C30H27FN6O3/c1-3-32-29(39)22-10-14-25(26(16-22)40-2)34-30-35-27-15-11-23(18-37(27)36-30)20-6-8-21(9-7-20)28(38)33-17-19-4-12-24(31)13-5-19/h4-16,18H,3,17H2,1-2H3,(H,32,39)(H,33,38)(H,34,36)
InChIKeyRUZMXDZMCXRBMT-UHFFFAOYSA-N
MW538.58 g/mol
LogP4.97
Rot. Bonds9

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

N-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide (PubChem CID 66574573) has the molecular formula C30H27FN6O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is N-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide
PubChem CID66574573
Molecular FormulaC30H27FN6O3
Molecular Weight538.58 g/mol
Exact Mass538.21
IUPAC NameN-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide
SMILESCCNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)c(OC)c1
InChIInChI=1S/C30H27FN6O3/c1-3-32-29(39)22-10-14-25(26(16-22)40-2)34-30-35-27-15-11-23(18-37(27)36-30)20-6-8-21(9-7-20)28(38)33-17-19-4-12-24(31)13-5-19/h4-16,18H,3,17H2,1-2H3,(H,32,39)(H,33,38)(H,34,36)
InChIKeyRUZMXDZMCXRBMT-UHFFFAOYSA-N
XLogP4.97
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide?
The IUPAC name of N-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide (CID 66574573) is N-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide.
What is the SMILES notation for N-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide?
The canonical SMILES for N-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide is CCNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(C(=O)NCc5ccc(F)cc5)cc4)cn3n2)c(OC)c1.
What is the InChIKey of N-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide?
The InChIKey is RUZMXDZMCXRBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O3/c1-3-32-29(39)22-10-14-25(26(16-22)40-2)34-30-35-27-15-11-23(18-37(27)36-30)20-6-8-21(9-7-20)28(38)33-17-19-4-12-24(31)13-5-19/h4-16,18H,3,17H2,1-2H3,(H,32,39)(H,33,38)(H,34,36).
What are the key properties of N-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide?
N-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide has a molecular weight of 538.58 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxybenzamide is sourced from PubChem (CID 66574573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).