4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide

C33H32N6O4 — CID 54768807

IUPAC4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(C)cc4)cc3)cn2n1
InChIInChI=1S/C33H32N6O4/c1-22-3-5-23(6-4-22)20-34-31(40)25-9-7-24(8-10-25)27-12-14-30-36-33(37-39(30)21-27)35-28-13-11-26(19-29(28)42-2)32(41)38-15-17-43-18-16-38/h3-14,19,21H,15-18,20H2,1-2H3,(H,34,40)(H,35,37)
InChIKeyNNANMFVRZVCFAP-UHFFFAOYSA-N
MW576.66 g/mol
LogP4.86
Rot. Bonds8

About 4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide

4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 54768807) has the molecular formula C33H32N6O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is 4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID54768807
Molecular FormulaC33H32N6O4
Molecular Weight576.66 g/mol
Exact Mass576.25
IUPAC Name4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(C)cc4)cc3)cn2n1
InChIInChI=1S/C33H32N6O4/c1-22-3-5-23(6-4-22)20-34-31(40)25-9-7-24(8-10-25)27-12-14-30-36-33(37-39(30)21-27)35-28-13-11-26(19-29(28)42-2)32(41)38-15-17-43-18-16-38/h3-14,19,21H,15-18,20H2,1-2H3,(H,34,40)(H,35,37)
InChIKeyNNANMFVRZVCFAP-UHFFFAOYSA-N
XLogP4.86
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide (CID 54768807) is 4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide is COc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(C)cc4)cc3)cn2n1.
What is the InChIKey of 4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is NNANMFVRZVCFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4/c1-22-3-5-23(6-4-22)20-34-31(40)25-9-7-24(8-10-25)27-12-14-30-36-33(37-39(30)21-27)35-28-13-11-26(19-29(28)42-2)32(41)38-15-17-43-18-16-38/h3-14,19,21H,15-18,20H2,1-2H3,(H,34,40)(H,35,37).
What are the key properties of 4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide?
4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 576.66 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 54768807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).