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

C33H31FN6O4 — CID 54769040

IUPACN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)c(C)c3)cn2n1
InChIInChI=1S/C33H31FN6O4/c1-21-17-23(5-10-27(21)31(41)35-19-22-3-8-26(34)9-4-22)25-7-12-30-37-33(38-40(30)20-25)36-28-11-6-24(18-29(28)43-2)32(42)39-13-15-44-16-14-39/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,35,41)(H,36,38)
InChIKeyXMXFUEAFSFSSKP-UHFFFAOYSA-N
MW594.65 g/mol
LogP5.00
Rot. Bonds8

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

N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide (PubChem CID 54769040) has the molecular formula C33H31FN6O4 and a molecular weight of 594.65 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide
PubChem CID54769040
Molecular FormulaC33H31FN6O4
Molecular Weight594.65 g/mol
Exact Mass594.24
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)c(C)c3)cn2n1
InChIInChI=1S/C33H31FN6O4/c1-21-17-23(5-10-27(21)31(41)35-19-22-3-8-26(34)9-4-22)25-7-12-30-37-33(38-40(30)20-25)36-28-11-6-24(18-29(28)43-2)32(42)39-13-15-44-16-14-39/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,35,41)(H,36,38)
InChIKeyXMXFUEAFSFSSKP-UHFFFAOYSA-N
XLogP5.00
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide (CID 54769040) is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide is COc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)c(C)c3)cn2n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide?
The InChIKey is XMXFUEAFSFSSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O4/c1-21-17-23(5-10-27(21)31(41)35-19-22-3-8-26(34)9-4-22)25-7-12-30-37-33(38-40(30)20-25)36-28-11-6-24(18-29(28)43-2)32(42)39-13-15-44-16-14-39/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,35,41)(H,36,38).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide?
N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide has a molecular weight of 594.65 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-methylbenzamide is sourced from PubChem (CID 54769040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).