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

C28H25F4N5O3 — CID 118393456

IUPAC2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESC[C@H](O)C(=O)N(C)Cc1ccc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C28H25F4N5O3/c1-16(38)27(40)36(2)15-18-9-10-24(25(33-18)17-7-5-4-6-8-17)34-26(39)20-13-19(23-11-12-37(3)35-23)21(14-22(20)29)28(30,31)32/h4-14,16,38H,15H2,1-3H3,(H,34,39)/t16-/m0/s1
InChIKeyLNUPWVBVUZCQNU-INIZCTEOSA-N
MW555.53 g/mol
LogP4.90
Rot. Bonds7

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

2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393456) has the molecular formula C28H25F4N5O3 and a molecular weight of 555.53 g/mol. Its IUPAC name is 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393456
Molecular FormulaC28H25F4N5O3
Molecular Weight555.53 g/mol
Exact Mass555.19
IUPAC Name2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESC[C@H](O)C(=O)N(C)Cc1ccc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C28H25F4N5O3/c1-16(38)27(40)36(2)15-18-9-10-24(25(33-18)17-7-5-4-6-8-17)34-26(39)20-13-19(23-11-12-37(3)35-23)21(14-22(20)29)28(30,31)32/h4-14,16,38H,15H2,1-3H3,(H,34,39)/t16-/m0/s1
InChIKeyLNUPWVBVUZCQNU-INIZCTEOSA-N
XLogP4.90
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393456) is 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is C[C@H](O)C(=O)N(C)Cc1ccc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.
What is the InChIKey of 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is LNUPWVBVUZCQNU-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25F4N5O3/c1-16(38)27(40)36(2)15-18-9-10-24(25(33-18)17-7-5-4-6-8-17)34-26(39)20-13-19(23-11-12-37(3)35-23)21(14-22(20)29)28(30,31)32/h4-14,16,38H,15H2,1-3H3,(H,34,39)/t16-/m0/s1.
What are the key properties of 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 555.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]-methylamino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).