ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol

C22H20F9N7O — CID 145445496

IUPACethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
SMILESCC.OC1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIInChI=1S/C20H14F9N7O.C2H6/c21-18(22,23)12-3-1-2-11(32-12)14-33-15(31-10-4-6-30-13(8-10)19(24,25)26)35-16(34-14)36-7-5-17(37,9-36)20(27,28)29;1-2/h1-4,6,8,37H,5,7,9H2,(H,30,31,33,34,35);1-2H3
InChIKeyPSJOETFYRZUWQE-UHFFFAOYSA-N
MW569.43 g/mol
LogP5.64
Rot. Bonds4

About ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol

ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol (PubChem CID 145445496) has the molecular formula C22H20F9N7O and a molecular weight of 569.43 g/mol. Its IUPAC name is ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Nameethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
PubChem CID145445496
Molecular FormulaC22H20F9N7O
Molecular Weight569.43 g/mol
Exact Mass569.16
IUPAC Nameethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
SMILESCC.OC1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIInChI=1S/C20H14F9N7O.C2H6/c21-18(22,23)12-3-1-2-11(32-12)14-33-15(31-10-4-6-30-13(8-10)19(24,25)26)35-16(34-14)36-7-5-17(37,9-36)20(27,28)29;1-2/h1-4,6,8,37H,5,7,9H2,(H,30,31,33,34,35);1-2H3
InChIKeyPSJOETFYRZUWQE-UHFFFAOYSA-N
XLogP5.64
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.43
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol with MolForge

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Related Compounds

Enasidenib
CID 89683805
Enasidenib Mesylate
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VPS34 inhibitor 1
CID 67983918
4-[1-[2-(Cyclopentylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-1-methylpiperidin-4-ol
CID 10005638
(3R,4S)-3-fluoro-1-[4-[[2-(hydroxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 90183870
4-[[[6-[(4,4-Dimethylpiperidin-1-yl)methyl]pyridin-3-yl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol
CID 156587339
(3S)-3-{9-Isopropyl-6-[(pyridin-2-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-pentan-2-ol
CID 10317812
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-1-methyl-piperidin-4-ol
CID 10338084
(3R)-3-{9-Isopropyl-6-[(pyridin-2-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-pentan-2-ol
CID 10339935
2-N-propan-2-yl-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 89684116
CID 90183658
CID 90183658
(3R,4S)-3-fluoro-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-ol
CID 90183992

Frequently Asked Questions

What is the IUPAC name of ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
The IUPAC name of ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol (CID 145445496) is ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol is CC.OC1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1.
What is the InChIKey of ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
The InChIKey is PSJOETFYRZUWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F9N7O.C2H6/c21-18(22,23)12-3-1-2-11(32-12)14-33-15(31-10-4-6-30-13(8-10)19(24,25)26)35-16(34-14)36-7-5-17(37,9-36)20(27,28)29;1-2/h1-4,6,8,37H,5,7,9H2,(H,30,31,33,34,35);1-2H3.
What are the key properties of ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol?
ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol has a molecular weight of 569.43 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 145445496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).