7-cyclopropyloxy-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-3-carbonitrile

C26H26F3N7O2 — CID 134264538

IUPAC7-cyclopropyloxy-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-3-carbonitrile
SMILESC[C@@H]1CN(c2c(C#N)cnc3cc(OC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C26H26F3N7O2/c1-15-13-34(23-16(11-30)12-31-21-10-18(4-5-20(21)23)38-17-2-3-17)7-6-19(15)24(37)35-8-9-36-22(14-35)32-33-25(36)26(27,28)29/h4-5,10,12,15,17,19H,2-3,6-9,13-14H2,1H3/t15-,19+/m1/s1
InChIKeyFGFXFWBXWRXEIX-BEFAXECRSA-N
MW525.54 g/mol
LogP3.76
Rot. Bonds4

About 7-cyclopropyloxy-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-3-carbonitrile

7-cyclopropyloxy-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-3-carbonitrile (PubChem CID 134264538) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 7-cyclopropyloxy-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-3-carbonitrile.

Molecular Properties

Compound Name7-cyclopropyloxy-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-3-carbonitrile
PubChem CID134264538
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name7-cyclopropyloxy-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-3-carbonitrile
SMILESC[C@@H]1CN(c2c(C#N)cnc3cc(OC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C26H26F3N7O2/c1-15-13-34(23-16(11-30)12-31-21-10-18(4-5-20(21)23)38-17-2-3-17)7-6-19(15)24(37)35-8-9-36-22(14-35)32-33-25(36)26(27,28)29/h4-5,10,12,15,17,19H,2-3,6-9,13-14H2,1H3/t15-,19+/m1/s1
InChIKeyFGFXFWBXWRXEIX-BEFAXECRSA-N
XLogP3.76
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyloxy-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-3-carbonitrile?
The IUPAC name of 7-cyclopropyloxy-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-3-carbonitrile (CID 134264538) is 7-cyclopropyloxy-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-3-carbonitrile.
What is the SMILES notation for 7-cyclopropyloxy-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-3-carbonitrile?
The canonical SMILES for 7-cyclopropyloxy-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-3-carbonitrile is C[C@@H]1CN(c2c(C#N)cnc3cc(OC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 7-cyclopropyloxy-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-3-carbonitrile?
The InChIKey is FGFXFWBXWRXEIX-BEFAXECRSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-15-13-34(23-16(11-30)12-31-21-10-18(4-5-20(21)23)38-17-2-3-17)7-6-19(15)24(37)35-8-9-36-22(14-35)32-33-25(36)26(27,28)29/h4-5,10,12,15,17,19H,2-3,6-9,13-14H2,1H3/t15-,19+/m1/s1.
What are the key properties of 7-cyclopropyloxy-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-3-carbonitrile?
7-cyclopropyloxy-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-3-carbonitrile has a molecular weight of 525.54 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyloxy-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-3-carbonitrile is sourced from PubChem (CID 134264538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).