2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen

C55H58F12N8O6 — CID 157100137

IUPAC2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen
SMILESC.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C2CCCC2)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)cc1C1=CCCC1.O=C(O)Cn1nc(C(F)(F)F)cc1C1CCCC1.[H][H]
InChIInChI=1S/C32H28F6N4O2.C11H13F3N2O2.C11H11F3N2O2.CH4.H2/c33-22-11-18(12-23(34)15-22)10-21(30-25(6-3-9-40-30)20-7-8-27(35)26(14-20)31(39)44)13-24(43)17-42-28(19-4-1-2-5-19)16-29(41-42)32(36,37)38;2*12-11(13,14)9-5-8(7-3-1-2-4-7)16(15-9)6-10(17)18;;/h3,6-9,11-12,14-16,19,21H,1-2,4-5,10,13,17H2,(H2,39,44);5,7H,1-4,6H2,(H,17,18);3,5H,1-2,4,6H2,(H,17,18);1H4;1H/t21-;;;;/m1..../s1
InChIKeyAFQZKXLYHSTZOV-YRTCJPGSSA-N
MW1155.09 g/mol
LogP13.20
Rot. Bonds16

About 2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen

2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen (PubChem CID 157100137) has the molecular formula C55H58F12N8O6 and a molecular weight of 1155.09 g/mol. Its IUPAC name is 2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen.

Molecular Properties

Compound Name2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen
PubChem CID157100137
Molecular FormulaC55H58F12N8O6
Molecular Weight1155.09 g/mol
Exact Mass1154.43
IUPAC Name2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen
SMILESC.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C2CCCC2)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)cc1C1=CCCC1.O=C(O)Cn1nc(C(F)(F)F)cc1C1CCCC1.[H][H]
InChIInChI=1S/C32H28F6N4O2.C11H13F3N2O2.C11H11F3N2O2.CH4.H2/c33-22-11-18(12-23(34)15-22)10-21(30-25(6-3-9-40-30)20-7-8-27(35)26(14-20)31(39)44)13-24(43)17-42-28(19-4-1-2-5-19)16-29(41-42)32(36,37)38;2*12-11(13,14)9-5-8(7-3-1-2-4-7)16(15-9)6-10(17)18;;/h3,6-9,11-12,14-16,19,21H,1-2,4-5,10,13,17H2,(H2,39,44);5,7H,1-4,6H2,(H,17,18);3,5H,1-2,4,6H2,(H,17,18);1H4;1H/t21-;;;;/m1..../s1
InChIKeyAFQZKXLYHSTZOV-YRTCJPGSSA-N
XLogP13.20
TPSA201.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.09
LogP ≤ 513.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen with MolForge

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Related Compounds

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-ethyl-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147312122
5-[2-[(2R)-5-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147389547
5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147395856
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147417233
5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxohexan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147708182
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147729771
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-isocyano-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147754563
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147938102
5-[2-[(2R)-5-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147955667
5-[2-[(2R)-5-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 148066781
1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 148097714
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 148551581

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen?
The IUPAC name of 2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen (CID 157100137) is 2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen.
What is the SMILES notation for 2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen?
The canonical SMILES for 2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen is C.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C2CCCC2)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)cc1C1=CCCC1.O=C(O)Cn1nc(C(F)(F)F)cc1C1CCCC1.[H][H].
What is the InChIKey of 2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen?
The InChIKey is AFQZKXLYHSTZOV-YRTCJPGSSA-N. The full InChI is InChI=1S/C32H28F6N4O2.C11H13F3N2O2.C11H11F3N2O2.CH4.H2/c33-22-11-18(12-23(34)15-22)10-21(30-25(6-3-9-40-30)20-7-8-27(35)26(14-20)31(39)44)13-24(43)17-42-28(19-4-1-2-5-19)16-29(41-42)32(36,37)38;2*12-11(13,14)9-5-8(7-3-1-2-4-7)16(15-9)6-10(17)18;;/h3,6-9,11-12,14-16,19,21H,1-2,4-5,10,13,17H2,(H2,39,44);5,7H,1-4,6H2,(H,17,18);3,5H,1-2,4,6H2,(H,17,18);1H4;1H/t21-;;;;/m1..../s1.
What are the key properties of 2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen?
2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen has a molecular weight of 1155.09 g/mol, XLogP of 13.20, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;molecular hydrogen is sourced from PubChem (CID 157100137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).