7-(cyclopropylmethoxy)-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-carboxamide

C27H30F3N7O3 — CID 134276014

IUPAC7-(cyclopropylmethoxy)-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-carboxamide
SMILESC[C@@H]1CN(c2c(C(N)=O)cnc3cc(OCC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C27H30F3N7O3/c1-15-12-35(7-6-18(15)25(39)36-8-9-37-22(13-36)33-34-26(37)27(28,29)30)23-19-5-4-17(40-14-16-2-3-16)10-21(19)32-11-20(23)24(31)38/h4-5,10-11,15-16,18H,2-3,6-9,12-14H2,1H3,(H2,31,38)/t15-,18+/m1/s1
InChIKeyDHURFGXSFHEOQD-QAPCUYQASA-N
MW557.58 g/mol
LogP3.24
Rot. Bonds6

About 7-(cyclopropylmethoxy)-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-carboxamide

7-(cyclopropylmethoxy)-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-carboxamide (PubChem CID 134276014) has the molecular formula C27H30F3N7O3 and a molecular weight of 557.58 g/mol. Its IUPAC name is 7-(cyclopropylmethoxy)-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-carboxamide.

Molecular Properties

Compound Name7-(cyclopropylmethoxy)-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-carboxamide
PubChem CID134276014
Molecular FormulaC27H30F3N7O3
Molecular Weight557.58 g/mol
Exact Mass557.24
IUPAC Name7-(cyclopropylmethoxy)-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-carboxamide
SMILESC[C@@H]1CN(c2c(C(N)=O)cnc3cc(OCC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C27H30F3N7O3/c1-15-12-35(7-6-18(15)25(39)36-8-9-37-22(13-36)33-34-26(37)27(28,29)30)23-19-5-4-17(40-14-16-2-3-16)10-21(19)32-11-20(23)24(31)38/h4-5,10-11,15-16,18H,2-3,6-9,12-14H2,1H3,(H2,31,38)/t15-,18+/m1/s1
InChIKeyDHURFGXSFHEOQD-QAPCUYQASA-N
XLogP3.24
TPSA119.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(cyclopropylmethoxy)-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-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxy)-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-carboxamide?
The IUPAC name of 7-(cyclopropylmethoxy)-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-carboxamide (CID 134276014) is 7-(cyclopropylmethoxy)-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-carboxamide.
What is the SMILES notation for 7-(cyclopropylmethoxy)-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-carboxamide?
The canonical SMILES for 7-(cyclopropylmethoxy)-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-carboxamide is C[C@@H]1CN(c2c(C(N)=O)cnc3cc(OCC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 7-(cyclopropylmethoxy)-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-carboxamide?
The InChIKey is DHURFGXSFHEOQD-QAPCUYQASA-N. The full InChI is InChI=1S/C27H30F3N7O3/c1-15-12-35(7-6-18(15)25(39)36-8-9-37-22(13-36)33-34-26(37)27(28,29)30)23-19-5-4-17(40-14-16-2-3-16)10-21(19)32-11-20(23)24(31)38/h4-5,10-11,15-16,18H,2-3,6-9,12-14H2,1H3,(H2,31,38)/t15-,18+/m1/s1.
What are the key properties of 7-(cyclopropylmethoxy)-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-carboxamide?
7-(cyclopropylmethoxy)-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-carboxamide has a molecular weight of 557.58 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxy)-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-carboxamide is sourced from PubChem (CID 134276014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).