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

C31H27FN6O4 — CID 54771271

IUPAC4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]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(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H27FN6O4/c1-41-27-14-22(30(40)34-25-17-42-18-25)8-12-26(27)35-31-36-28-13-9-23(16-38(28)37-31)20-4-6-21(7-5-20)29(39)33-15-19-2-10-24(32)11-3-19/h2-14,16,25H,15,17-18H2,1H3,(H,33,39)(H,34,40)(H,35,37)
InChIKeyYJTXZMYEYVZBNQ-UHFFFAOYSA-N
MW566.59 g/mol
LogP4.35
Rot. Bonds9

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

4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide (PubChem CID 54771271) has the molecular formula C31H27FN6O4 and a molecular weight of 566.59 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-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide
PubChem CID54771271
Molecular FormulaC31H27FN6O4
Molecular Weight566.59 g/mol
Exact Mass566.21
IUPAC Name4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]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(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H27FN6O4/c1-41-27-14-22(30(40)34-25-17-42-18-25)8-12-26(27)35-31-36-28-13-9-23(16-38(28)37-31)20-4-6-21(7-5-20)29(39)33-15-19-2-10-24(32)11-3-19/h2-14,16,25H,15,17-18H2,1H3,(H,33,39)(H,34,40)(H,35,37)
InChIKeyYJTXZMYEYVZBNQ-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]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-[(4-fluorophenyl)methylcarbamoyl]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-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide (CID 54771271) is 4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]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-[(4-fluorophenyl)methylcarbamoyl]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-[(4-fluorophenyl)methylcarbamoyl]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(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
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-(oxetan-3-yl)benzamide?
The InChIKey is YJTXZMYEYVZBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O4/c1-41-27-14-22(30(40)34-25-17-42-18-25)8-12-26(27)35-31-36-28-13-9-23(16-38(28)37-31)20-4-6-21(7-5-20)29(39)33-15-19-2-10-24(32)11-3-19/h2-14,16,25H,15,17-18H2,1H3,(H,33,39)(H,34,40)(H,35,37).
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-(oxetan-3-yl)benzamide?
4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]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 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-(oxetan-3-yl)benzamide is sourced from PubChem (CID 54771271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).