[(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C27H26F3N7O — CID 134276060

IUPAC[(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2ccnc3cc(-c4ccncc4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C27H26F3N7O/c1-17-15-35(23-6-10-32-22-14-19(2-3-21(22)23)18-4-8-31-9-5-18)11-7-20(17)25(38)36-12-13-37-24(16-36)33-34-26(37)27(28,29)30/h2-6,8-10,14,17,20H,7,11-13,15-16H2,1H3/t17-,20+/m1/s1
InChIKeyMYYCMIHSIBQNFQ-XLIONFOSSA-N
MW521.55 g/mol
LogP4.41
Rot. Bonds3

About [(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134276060) has the molecular formula C27H26F3N7O and a molecular weight of 521.55 g/mol. Its IUPAC name is [(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-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)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276060
Molecular FormulaC27H26F3N7O
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Name[(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2ccnc3cc(-c4ccncc4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C27H26F3N7O/c1-17-15-35(23-6-10-32-22-14-19(2-3-21(22)23)18-4-8-31-9-5-18)11-7-20(17)25(38)36-12-13-37-24(16-36)33-34-26(37)27(28,29)30/h2-6,8-10,14,17,20H,7,11-13,15-16H2,1H3/t17-,20+/m1/s1
InChIKeyMYYCMIHSIBQNFQ-XLIONFOSSA-N
XLogP4.41
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-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)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276060) is [(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-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)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-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)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-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(-c4ccncc4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is MYYCMIHSIBQNFQ-XLIONFOSSA-N. The full InChI is InChI=1S/C27H26F3N7O/c1-17-15-35(23-6-10-32-22-14-19(2-3-21(22)23)18-4-8-31-9-5-18)11-7-20(17)25(38)36-12-13-37-24(16-36)33-34-26(37)27(28,29)30/h2-6,8-10,14,17,20H,7,11-13,15-16H2,1H3/t17-,20+/m1/s1.
What are the key properties of [(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 521.55 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methyl-1-(7-pyridin-4-ylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134276060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).