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

C31H27FN6O4 — CID 54769717

IUPAC4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide
SMILESCOc1cc(C(=O)NC2COC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H27FN6O4/c1-41-27-15-21(30(40)34-25-17-42-18-25)6-12-26(27)35-31-36-28-13-7-22(16-38(28)37-31)20-4-10-24(11-5-20)33-29(39)14-19-2-8-23(32)9-3-19/h2-13,15-16,25H,14,17-18H2,1H3,(H,33,39)(H,34,40)(H,35,37)
InChIKeyBXQXVSGCWOFPPB-UHFFFAOYSA-N
MW566.59 g/mol
LogP4.60
Rot. Bonds9

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

4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide (PubChem CID 54769717) has the molecular formula C31H27FN6O4 and a molecular weight of 566.59 g/mol. Its IUPAC name is 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide
PubChem CID54769717
Molecular FormulaC31H27FN6O4
Molecular Weight566.59 g/mol
Exact Mass566.21
IUPAC Name4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide
SMILESCOc1cc(C(=O)NC2COC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H27FN6O4/c1-41-27-15-21(30(40)34-25-17-42-18-25)6-12-26(27)35-31-36-28-13-7-22(16-38(28)37-31)20-4-10-24(11-5-20)33-29(39)14-19-2-8-23(32)9-3-19/h2-13,15-16,25H,14,17-18H2,1H3,(H,33,39)(H,34,40)(H,35,37)
InChIKeyBXQXVSGCWOFPPB-UHFFFAOYSA-N
XLogP4.60
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide?
The IUPAC name of 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide (CID 54769717) is 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide is COc1cc(C(=O)NC2COC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide?
The InChIKey is BXQXVSGCWOFPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O4/c1-41-27-15-21(30(40)34-25-17-42-18-25)6-12-26(27)35-31-36-28-13-7-22(16-38(28)37-31)20-4-10-24(11-5-20)33-29(39)14-19-2-8-23(32)9-3-19/h2-13,15-16,25H,14,17-18H2,1H3,(H,33,39)(H,34,40)(H,35,37).
What are the key properties of 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide?
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide has a molecular weight of 566.59 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 54769717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).