(3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol

C21H24FN5O2 — CID 171852091

IUPAC(3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol
SMILESCN1C[C@@H](O)C[C@@H](Nc2nnc(-c3c(O)cc(C4CC4)cc3F)c3cccn23)C1
InChIInChI=1S/C21H24FN5O2/c1-26-10-14(9-15(28)11-26)23-21-25-24-20(17-3-2-6-27(17)21)19-16(22)7-13(8-18(19)29)12-4-5-12/h2-3,6-8,12,14-15,28-29H,4-5,9-11H2,1H3,(H,23,25)/t14-,15+/m1/s1
InChIKeyJJCSVYJTNFOBPX-CABCVRRESA-N
MW397.45 g/mol
LogP2.60
Rot. Bonds4

About (3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol

(3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol (PubChem CID 171852091) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol
PubChem CID171852091
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name(3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol
SMILESCN1C[C@@H](O)C[C@@H](Nc2nnc(-c3c(O)cc(C4CC4)cc3F)c3cccn23)C1
InChIInChI=1S/C21H24FN5O2/c1-26-10-14(9-15(28)11-26)23-21-25-24-20(17-3-2-6-27(17)21)19-16(22)7-13(8-18(19)29)12-4-5-12/h2-3,6-8,12,14-15,28-29H,4-5,9-11H2,1H3,(H,23,25)/t14-,15+/m1/s1
InChIKeyJJCSVYJTNFOBPX-CABCVRRESA-N
XLogP2.60
TPSA85.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol with MolForge

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Related Compounds

3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol
CID 166460054
5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol;formic acid
CID 175599335
2-[4-[[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-3-fluoro-5-methylphenol
CID 171852431
3-fluoro-5-methyl-2-[4-[[(3R)-1-(1,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol
CID 175599286
[5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate
CID 171852169
1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852788
3-fluoro-2-[7-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852789
3-fluoro-2-[4-[[(2R)-2-hydroxypropyl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-methylphenol
CID 171852223
5-cyclopropyl-2-[4-(2-hydroxypropylamino)pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol
CID 175599317
1-(2-cyclopropyl-4-methoxyphenyl)-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169154103
cis-(1S,3R)-3-[[1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
CID 176769700
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852361

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol?
The IUPAC name of (3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol (CID 171852091) is (3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol.
What is the SMILES notation for (3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol?
The canonical SMILES for (3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol is CN1C[C@@H](O)C[C@@H](Nc2nnc(-c3c(O)cc(C4CC4)cc3F)c3cccn23)C1.
What is the InChIKey of (3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol?
The InChIKey is JJCSVYJTNFOBPX-CABCVRRESA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-26-10-14(9-15(28)11-26)23-21-25-24-20(17-3-2-6-27(17)21)19-16(22)7-13(8-18(19)29)12-4-5-12/h2-3,6-8,12,14-15,28-29H,4-5,9-11H2,1H3,(H,23,25)/t14-,15+/m1/s1.
What are the key properties of (3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol?
(3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol has a molecular weight of 397.45 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[[1-(4-cyclopropyl-2-fluoro-6-hydroxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]-1-methylpiperidin-3-ol is sourced from PubChem (CID 171852091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).