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

C30H22F8N4O2 — CID 158975973

IUPAC5-[2-[(2R)-5-[5-(difluoromethyl)-4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESC=Cc1c(C(F)(F)F)nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1C(F)F
InChIInChI=1S/C30H22F8N4O2/c1-2-21-26(28(34)35)42(41-27(21)30(36,37)38)14-20(43)11-17(8-15-9-18(31)13-19(32)10-15)25-22(4-3-7-40-25)16-5-6-24(33)23(12-16)29(39)44/h2-7,9-10,12-13,17,28H,1,8,11,14H2,(H2,39,44)/t17-/m1/s1
InChIKeyUKYGIHDKYABJOX-QGZVFWFLSA-N
MW622.52 g/mol
LogP7.05
Rot. Bonds11

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

5-[2-[(2R)-5-[5-(difluoromethyl)-4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 158975973) has the molecular formula C30H22F8N4O2 and a molecular weight of 622.52 g/mol. Its IUPAC name is 5-[2-[(2R)-5-[5-(difluoromethyl)-4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(2R)-5-[5-(difluoromethyl)-4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID158975973
Molecular FormulaC30H22F8N4O2
Molecular Weight622.52 g/mol
Exact Mass622.16
IUPAC Name5-[2-[(2R)-5-[5-(difluoromethyl)-4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESC=Cc1c(C(F)(F)F)nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1C(F)F
InChIInChI=1S/C30H22F8N4O2/c1-2-21-26(28(34)35)42(41-27(21)30(36,37)38)14-20(43)11-17(8-15-9-18(31)13-19(32)10-15)25-22(4-3-7-40-25)16-5-6-24(33)23(12-16)29(39)44/h2-7,9-10,12-13,17,28H,1,8,11,14H2,(H2,39,44)/t17-/m1/s1
InChIKeyUKYGIHDKYABJOX-QGZVFWFLSA-N
XLogP7.05
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.52
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,3-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 159052548
5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 159541925
1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 148926034
5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 149359750
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147208946
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid;methane
CID 158386479
5-[2-[(2R)-5-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 162186523
5-[2-[(2R)-5-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 157327032
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
CID 158467026
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
CID 158467024
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
CID 157439157
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]pentan-2-one
CID 157314994

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-5-[5-(difluoromethyl)-4-ethenyl-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-[5-(difluoromethyl)-4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 158975973) is 5-[2-[(2R)-5-[5-(difluoromethyl)-4-ethenyl-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-[5-(difluoromethyl)-4-ethenyl-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-[5-(difluoromethyl)-4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is C=Cc1c(C(F)(F)F)nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1C(F)F.
What is the InChIKey of 5-[2-[(2R)-5-[5-(difluoromethyl)-4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is UKYGIHDKYABJOX-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H22F8N4O2/c1-2-21-26(28(34)35)42(41-27(21)30(36,37)38)14-20(43)11-17(8-15-9-18(31)13-19(32)10-15)25-22(4-3-7-40-25)16-5-6-24(33)23(12-16)29(39)44/h2-7,9-10,12-13,17,28H,1,8,11,14H2,(H2,39,44)/t17-/m1/s1.
What are the key properties of 5-[2-[(2R)-5-[5-(difluoromethyl)-4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(2R)-5-[5-(difluoromethyl)-4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 622.52 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-5-[5-(difluoromethyl)-4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 158975973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).