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

C32H30F2N6O3 — CID 54769039

IUPAC2-fluoro-N-[(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)c(F)c3)cn2n1
InChIInChI=1S/C32H30F2N6O3/c1-42-29-16-22(19-39-12-14-43-15-13-39)4-10-28(29)36-32-37-30-11-6-24(20-40(30)38-32)23-5-9-26(27(34)17-23)31(41)35-18-21-2-7-25(33)8-3-21/h2-11,16-17,20H,12-15,18-19H2,1H3,(H,35,41)(H,36,38)
InChIKeyBTYATQFCDZJYHY-UHFFFAOYSA-N
MW584.63 g/mol
LogP5.19
Rot. Bonds9

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

2-fluoro-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 54769039) has the molecular formula C32H30F2N6O3 and a molecular weight of 584.63 g/mol. Its IUPAC name is 2-fluoro-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 Name2-fluoro-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 CID54769039
Molecular FormulaC32H30F2N6O3
Molecular Weight584.63 g/mol
Exact Mass584.23
IUPAC Name2-fluoro-N-[(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)c(F)c3)cn2n1
InChIInChI=1S/C32H30F2N6O3/c1-42-29-16-22(19-39-12-14-43-15-13-39)4-10-28(29)36-32-37-30-11-6-24(20-40(30)38-32)23-5-9-26(27(34)17-23)31(41)35-18-21-2-7-25(33)8-3-21/h2-11,16-17,20H,12-15,18-19H2,1H3,(H,35,41)(H,36,38)
InChIKeyBTYATQFCDZJYHY-UHFFFAOYSA-N
XLogP5.19
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-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 2-fluoro-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 54769039) is 2-fluoro-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 2-fluoro-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 2-fluoro-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)c(F)c3)cn2n1.
What is the InChIKey of 2-fluoro-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 BTYATQFCDZJYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N6O3/c1-42-29-16-22(19-39-12-14-43-15-13-39)4-10-28(29)36-32-37-30-11-6-24(20-40(30)38-32)23-5-9-26(27(34)17-23)31(41)35-18-21-2-7-25(33)8-3-21/h2-11,16-17,20H,12-15,18-19H2,1H3,(H,35,41)(H,36,38).
What are the key properties of 2-fluoro-N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-(morpholin-4-ylmethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
2-fluoro-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 584.63 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-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 54769039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).