3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C39H42F6N10O4S — CID 158936295

IUPAC3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESCS(=O)(=O)N1CC=C(c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)CC1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(C3=CCNCC3)cnc12
InChIInChI=1S/C20H22F3N5O3S.C19H20F3N5O/c1-32(30,31)27-8-5-13(6-9-27)17-12-25-19-18(24-7-2-10-29)26-15-11-14(20(21,22)23)3-4-16(15)28(17)19;20-19(21,22)13-2-3-15-14(10-13)26-17(24-6-1-9-28)18-25-11-16(27(15)18)12-4-7-23-8-5-12/h3-5,11-12,29H,2,6-10H2,1H3,(H,24,26);2-4,10-11,23,28H,1,5-9H2,(H,24,26)
InChIKeyJJROXHKWMFTXEJ-UHFFFAOYSA-N
MW860.89 g/mol
LogP5.82
Rot. Bonds11

About 3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 158936295) has the molecular formula C39H42F6N10O4S and a molecular weight of 860.89 g/mol. Its IUPAC name is 3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID158936295
Molecular FormulaC39H42F6N10O4S
Molecular Weight860.89 g/mol
Exact Mass860.30
IUPAC Name3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESCS(=O)(=O)N1CC=C(c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)CC1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(C3=CCNCC3)cnc12
InChIInChI=1S/C20H22F3N5O3S.C19H20F3N5O/c1-32(30,31)27-8-5-13(6-9-27)17-12-25-19-18(24-7-2-10-29)26-15-11-14(20(21,22)23)3-4-16(15)28(17)19;20-19(21,22)13-2-3-15-14(10-13)26-17(24-6-1-9-28)18-25-11-16(27(15)18)12-4-7-23-8-5-12/h3-5,11-12,29H,2,6-10H2,1H3,(H,24,26);2-4,10-11,23,28H,1,5-9H2,(H,24,26)
InChIKeyJJROXHKWMFTXEJ-UHFFFAOYSA-N
XLogP5.82
TPSA174.31 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.89
LogP ≤ 55.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol with MolForge

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Related Compounds

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CID 134455418
3-methyl-5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 117728333
N-{5-[2-(2-hydroxyethyl)-4-methyl-1H-benzimidazol-1-yl]pyridin-2-yl}methanesulfonamide
CID 50971525
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327219
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5S)-2-methylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327220
3-{[7-(Trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino}propan-1-ol
CID 25070092
N-{3-[4-(3-Hydroxy-propylamino)-7-trifluoromethyl-imidazo[1,2-a]quinoxalin-1-yl]-phenyl}-acetamide
CID 25070420
3-{4-[(3-Hydroxypropyl)amino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl}benzenesulfonamide
CID 25070421
3-{[7-(Trifluoromethyl)-1-vinylimidazo[1,2-a]quinoxalin-4-yl]amino}propan-1-ol
CID 25070424
3-[[1-(2-Aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 25070425
3-[[1-[4-(Aminomethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 25070744
N-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide
CID 25070749

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 158936295) is 3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is CS(=O)(=O)N1CC=C(c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)CC1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(C3=CCNCC3)cnc12.
What is the InChIKey of 3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is JJROXHKWMFTXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3S.C19H20F3N5O/c1-32(30,31)27-8-5-13(6-9-27)17-12-25-19-18(24-7-2-10-29)26-15-11-14(20(21,22)23)3-4-16(15)28(17)19;20-19(21,22)13-2-3-15-14(10-13)26-17(24-6-1-9-28)18-25-11-16(27(15)18)12-4-7-23-8-5-12/h3-5,11-12,29H,2,6-10H2,1H3,(H,24,26);2-4,10-11,23,28H,1,5-9H2,(H,24,26).
What are the key properties of 3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 860.89 g/mol, XLogP of 5.82, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(1,2,3,6-tetrahydropyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 158936295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).