N-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C27H23F4N5O4 — CID 118411416

IUPACN-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(CNC(=O)C(O)CO)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H23F4N5O4/c1-36-10-9-21(35-36)17-11-18(20(28)12-19(17)27(29,30)31)25(39)34-22-8-7-16(13-32-26(40)23(38)14-37)33-24(22)15-5-3-2-4-6-15/h2-12,23,37-38H,13-14H2,1H3,(H,32,40)(H,34,39)
InChIKeyYNIXJXCZVXVTOU-UHFFFAOYSA-N
MW557.50 g/mol
LogP3.53
Rot. Bonds8

About N-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118411416) has the molecular formula C27H23F4N5O4 and a molecular weight of 557.50 g/mol. Its IUPAC name is N-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118411416
Molecular FormulaC27H23F4N5O4
Molecular Weight557.50 g/mol
Exact Mass557.17
IUPAC NameN-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3ccc(CNC(=O)C(O)CO)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H23F4N5O4/c1-36-10-9-21(35-36)17-11-18(20(28)12-19(17)27(29,30)31)25(39)34-22-8-7-16(13-32-26(40)23(38)14-37)33-24(22)15-5-3-2-4-6-15/h2-12,23,37-38H,13-14H2,1H3,(H,32,40)(H,34,39)
InChIKeyYNIXJXCZVXVTOU-UHFFFAOYSA-N
XLogP3.53
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.50
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118411416) is N-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3ccc(CNC(=O)C(O)CO)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is YNIXJXCZVXVTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O4/c1-36-10-9-21(35-36)17-11-18(20(28)12-19(17)27(29,30)31)25(39)34-22-8-7-16(13-32-26(40)23(38)14-37)33-24(22)15-5-3-2-4-6-15/h2-12,23,37-38H,13-14H2,1H3,(H,32,40)(H,34,39).
What are the key properties of N-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 557.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2,3-dihydroxypropanoylamino)methyl]-2-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118411416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).