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

C33H31FN6O4 — CID 54771270

IUPACN-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESCOc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H31FN6O4/c1-44-29-18-24(32(43)39-16-14-27(41)15-17-39)8-12-28(29)36-33-37-30-13-9-25(20-40(30)38-33)22-4-6-23(7-5-22)31(42)35-19-21-2-10-26(34)11-3-21/h2-13,18,20,27,41H,14-17,19H2,1H3,(H,35,42)(H,36,38)
InChIKeyXBVZFRMGEPDDPS-UHFFFAOYSA-N
MW594.65 g/mol
LogP4.81
Rot. Bonds8

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

N-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (PubChem CID 54771270) has the molecular formula C33H31FN6O4 and a molecular weight of 594.65 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
PubChem CID54771270
Molecular FormulaC33H31FN6O4
Molecular Weight594.65 g/mol
Exact Mass594.24
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESCOc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H31FN6O4/c1-44-29-18-24(32(43)39-16-14-27(41)15-17-39)8-12-28(29)36-33-37-30-13-9-25(20-40(30)38-33)22-4-6-23(7-5-22)31(42)35-19-21-2-10-26(34)11-3-21/h2-13,18,20,27,41H,14-17,19H2,1H3,(H,35,42)(H,36,38)
InChIKeyXBVZFRMGEPDDPS-UHFFFAOYSA-N
XLogP4.81
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (CID 54771270) is N-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The InChIKey is XBVZFRMGEPDDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O4/c1-44-29-18-24(32(43)39-16-14-27(41)15-17-39)8-12-28(29)36-33-37-30-13-9-25(20-40(30)38-33)22-4-6-23(7-5-22)31(42)35-19-21-2-10-26(34)11-3-21/h2-13,18,20,27,41H,14-17,19H2,1H3,(H,35,42)(H,36,38).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
N-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide has a molecular weight of 594.65 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is sourced from PubChem (CID 54771270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).