6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid

C23H19F6N5O3 — CID 129030659

IUPAC6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cn1
InChIInChI=1S/C23H19F6N5O3/c1-12(16-6-5-14(10-30-16)21(36)37)31-19(35)17-18(23(27,28)29)32-34-8-7-33(20(17)34)11-13-3-2-4-15(9-13)22(24,25)26/h2-6,9-10,12H,7-8,11H2,1H3,(H,31,35)(H,36,37)/t12-/m0/s1
InChIKeyBWSBETVIMMGNJW-LBPRGKRZSA-N
MW527.43 g/mol
LogP4.53
Rot. Bonds6

About 6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid

6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid (PubChem CID 129030659) has the molecular formula C23H19F6N5O3 and a molecular weight of 527.43 g/mol. Its IUPAC name is 6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid
PubChem CID129030659
Molecular FormulaC23H19F6N5O3
Molecular Weight527.43 g/mol
Exact Mass527.14
IUPAC Name6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cn1
InChIInChI=1S/C23H19F6N5O3/c1-12(16-6-5-14(10-30-16)21(36)37)31-19(35)17-18(23(27,28)29)32-34-8-7-33(20(17)34)11-13-3-2-4-15(9-13)22(24,25)26/h2-6,9-10,12H,7-8,11H2,1H3,(H,31,35)(H,36,37)/t12-/m0/s1
InChIKeyBWSBETVIMMGNJW-LBPRGKRZSA-N
XLogP4.53
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid (CID 129030659) is 6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid is C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid?
The InChIKey is BWSBETVIMMGNJW-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H19F6N5O3/c1-12(16-6-5-14(10-30-16)21(36)37)31-19(35)17-18(23(27,28)29)32-34-8-7-33(20(17)34)11-13-3-2-4-15(9-13)22(24,25)26/h2-6,9-10,12H,7-8,11H2,1H3,(H,31,35)(H,36,37)/t12-/m0/s1.
What are the key properties of 6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid?
6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid has a molecular weight of 527.43 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 129030659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).