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

C32H29FN6O3 — CID 54772175

IUPACN-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESCc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C32H29FN6O3/c1-21-18-25(31(41)38-14-16-42-17-15-38)8-12-28(21)35-32-36-29-13-9-26(20-39(29)37-32)23-4-6-24(7-5-23)30(40)34-19-22-2-10-27(33)11-3-22/h2-13,18,20H,14-17,19H2,1H3,(H,34,40)(H,35,37)
InChIKeyCGJIIVXNEFWYNU-UHFFFAOYSA-N
MW564.62 g/mol
LogP4.99
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (PubChem CID 54772175) has the molecular formula C32H29FN6O3 and a molecular weight of 564.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
PubChem CID54772175
Molecular FormulaC32H29FN6O3
Molecular Weight564.62 g/mol
Exact Mass564.23
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESCc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C32H29FN6O3/c1-21-18-25(31(41)38-14-16-42-17-15-38)8-12-28(21)35-32-36-29-13-9-26(20-39(29)37-32)23-4-6-24(7-5-23)30(40)34-19-22-2-10-27(33)11-3-22/h2-13,18,20H,14-17,19H2,1H3,(H,34,40)(H,35,37)
InChIKeyCGJIIVXNEFWYNU-UHFFFAOYSA-N
XLogP4.99
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (CID 54772175) is N-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is Cc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The InChIKey is CGJIIVXNEFWYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O3/c1-21-18-25(31(41)38-14-16-42-17-15-38)8-12-28(21)35-32-36-29-13-9-26(20-39(29)37-32)23-4-6-24(7-5-23)30(40)34-19-22-2-10-27(33)11-3-22/h2-13,18,20H,14-17,19H2,1H3,(H,34,40)(H,35,37).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
N-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide has a molecular weight of 564.62 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[2-[2-methyl-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is sourced from PubChem (CID 54772175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).