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

C32H31FN6O3 — CID 54771947

IUPACN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESCOc1cc(CN2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C32H31FN6O3/c1-41-29-18-23(20-38-14-16-42-17-15-38)4-12-28(29)35-32-36-30-13-9-26(21-39(30)37-32)24-5-7-25(8-6-24)31(40)34-19-22-2-10-27(33)11-3-22/h2-13,18,21H,14-17,19-20H2,1H3,(H,34,40)(H,35,37)
InChIKeyNZPLENUZZGJILX-UHFFFAOYSA-N
MW566.64 g/mol
LogP5.05
Rot. Bonds9

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

N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (PubChem CID 54771947) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
PubChem CID54771947
Molecular FormulaC32H31FN6O3
Molecular Weight566.64 g/mol
Exact Mass566.24
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESCOc1cc(CN2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C32H31FN6O3/c1-41-29-18-23(20-38-14-16-42-17-15-38)4-12-28(29)35-32-36-30-13-9-26(21-39(30)37-32)24-5-7-25(8-6-24)31(40)34-19-22-2-10-27(33)11-3-22/h2-13,18,21H,14-17,19-20H2,1H3,(H,34,40)(H,35,37)
InChIKeyNZPLENUZZGJILX-UHFFFAOYSA-N
XLogP5.05
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 55.05
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-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (CID 54771947) is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholin-4-ylmethyl)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-methoxy-4-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is COc1cc(CN2CCOCC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The InChIKey is NZPLENUZZGJILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3/c1-41-29-18-23(20-38-14-16-42-17-15-38)4-12-28(29)35-32-36-30-13-9-26(21-39(30)37-32)24-5-7-25(8-6-24)31(40)34-19-22-2-10-27(33)11-3-22/h2-13,18,21H,14-17,19-20H2,1H3,(H,34,40)(H,35,37).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide has a molecular weight of 566.64 g/mol, XLogP of 5.05, 9 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-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is sourced from PubChem (CID 54771947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).