4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid

C23H23F3N6O3 — CID 139301807

IUPAC4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid
SMILESC[C@@H]1CN(c2ccnc3cc(C(=O)O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H23F3N6O3/c1-13-11-30(18-4-6-27-17-10-14(21(34)35)2-3-16(17)18)7-5-15(13)20(33)31-8-9-32-19(12-31)28-29-22(32)23(24,25)26/h2-4,6,10,13,15H,5,7-9,11-12H2,1H3,(H,34,35)/t13-,15+/m1/s1
InChIKeyAZXRLURKMSUJET-HIFRSBDPSA-N
MW488.47 g/mol
LogP3.05
Rot. Bonds3

About 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid

4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid (PubChem CID 139301807) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid
PubChem CID139301807
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid
SMILESC[C@@H]1CN(c2ccnc3cc(C(=O)O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H23F3N6O3/c1-13-11-30(18-4-6-27-17-10-14(21(34)35)2-3-16(17)18)7-5-15(13)20(33)31-8-9-32-19(12-31)28-29-22(32)23(24,25)26/h2-4,6,10,13,15H,5,7-9,11-12H2,1H3,(H,34,35)/t13-,15+/m1/s1
InChIKeyAZXRLURKMSUJET-HIFRSBDPSA-N
XLogP3.05
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid?
The IUPAC name of 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid (CID 139301807) is 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid.
What is the SMILES notation for 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid?
The canonical SMILES for 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid is C[C@@H]1CN(c2ccnc3cc(C(=O)O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid?
The InChIKey is AZXRLURKMSUJET-HIFRSBDPSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-13-11-30(18-4-6-27-17-10-14(21(34)35)2-3-16(17)18)7-5-15(13)20(33)31-8-9-32-19(12-31)28-29-22(32)23(24,25)26/h2-4,6,10,13,15H,5,7-9,11-12H2,1H3,(H,34,35)/t13-,15+/m1/s1.
What are the key properties of 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid?
4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid has a molecular weight of 488.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid is sourced from PubChem (CID 139301807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).