5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C28H21BrF6N4O2 — CID 152812083

IUPAC5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C28H21BrF6N4O2/c1-14-24(29)26(28(33,34)35)38-39(14)13-20(40)10-17(7-15-8-18(30)12-19(31)9-15)25-21(3-2-6-37-25)16-4-5-23(32)22(11-16)27(36)41/h2-6,8-9,11-12,17H,7,10,13H2,1H3,(H2,36,41)/t17-/m1/s1
InChIKeySRJCHNGWETUOHE-QGZVFWFLSA-N
MW639.39 g/mol
LogP6.54
Rot. Bonds9

About 5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 152812083) has the molecular formula C28H21BrF6N4O2 and a molecular weight of 639.39 g/mol. Its IUPAC name is 5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID152812083
Molecular FormulaC28H21BrF6N4O2
Molecular Weight639.39 g/mol
Exact Mass638.08
IUPAC Name5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C28H21BrF6N4O2/c1-14-24(29)26(28(33,34)35)38-39(14)13-20(40)10-17(7-15-8-18(30)12-19(31)9-15)25-21(3-2-6-37-25)16-4-5-23(32)22(11-16)27(36)41/h2-6,8-9,11-12,17H,7,10,13H2,1H3,(H2,36,41)/t17-/m1/s1
InChIKeySRJCHNGWETUOHE-QGZVFWFLSA-N
XLogP6.54
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.39
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[6-(2-amino-2-oxoethyl)-2-phenylpyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
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4-fluoro-N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]benzamide
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6-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]pyridine-3-carboxamide
CID 155559701
7-[[4-Fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
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CID 118355894
(+-)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-isobutyramido-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356184
N-[5-(2-amino-2-oxoethyl)-2-phenylpyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393156
N-[6-(2-amino-2-oxoethyl)-4-phenylpyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393194
N-(5-(2-amino-2-oxoethyl)-2-phenylpyridin-3-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393256
(+-)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-(3-methylbutanamido)-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665507

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 152812083) is 5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of 5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is SRJCHNGWETUOHE-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H21BrF6N4O2/c1-14-24(29)26(28(33,34)35)38-39(14)13-20(40)10-17(7-15-8-18(30)12-19(31)9-15)25-21(3-2-6-37-25)16-4-5-23(32)22(11-16)27(36)41/h2-6,8-9,11-12,17H,7,10,13H2,1H3,(H2,36,41)/t17-/m1/s1.
What are the key properties of 5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 639.39 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-5-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 152812083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).