[(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C26H29F3N6O2 — CID 134276091

IUPAC[(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2ccnc3cc(OCC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C26H29F3N6O2/c1-16-13-33(22-6-8-30-21-12-18(4-5-20(21)22)37-15-17-2-3-17)9-7-19(16)24(36)34-10-11-35-23(14-34)31-32-25(35)26(27,28)29/h4-6,8,12,16-17,19H,2-3,7,9-11,13-15H2,1H3/t16-,19+/m1/s1
InChIKeyOZGNDAYQKLMVAW-APWZRJJASA-N
MW514.55 g/mol
LogP4.14
Rot. Bonds5

About [(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134276091) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is [(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276091
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name[(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2ccnc3cc(OCC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C26H29F3N6O2/c1-16-13-33(22-6-8-30-21-12-18(4-5-20(21)22)37-15-17-2-3-17)9-7-19(16)24(36)34-10-11-35-23(14-34)31-32-25(35)26(27,28)29/h4-6,8,12,16-17,19H,2-3,7,9-11,13-15H2,1H3/t16-,19+/m1/s1
InChIKeyOZGNDAYQKLMVAW-APWZRJJASA-N
XLogP4.14
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276091) is [(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is C[C@@H]1CN(c2ccnc3cc(OCC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is OZGNDAYQKLMVAW-APWZRJJASA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-16-13-33(22-6-8-30-21-12-18(4-5-20(21)22)37-15-17-2-3-17)9-7-19(16)24(36)34-10-11-35-23(14-34)31-32-25(35)26(27,28)29/h4-6,8,12,16-17,19H,2-3,7,9-11,13-15H2,1H3/t16-,19+/m1/s1.
What are the key properties of [(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 514.55 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[7-(cyclopropylmethoxy)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134276091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).