[5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate

C21H24FN5O2 — CID 171852169

IUPAC[5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate
SMILESCCc1cc(F)c(-c2nnc(N[C@@H]3CCCN(C)C3)n3cccc23)c(OC=O)c1
InChIInChI=1S/C21H24FN5O2/c1-3-14-10-16(22)19(18(11-14)29-13-28)20-17-7-5-9-27(17)21(25-24-20)23-15-6-4-8-26(2)12-15/h5,7,9-11,13,15H,3-4,6,8,12H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyTWERZUYIECACMJ-OAHLLOKOSA-N
MW397.45 g/mol
LogP3.14
Rot. Bonds6

About [5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate

[5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate (PubChem CID 171852169) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is [5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate.

Molecular Properties

Compound Name[5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate
PubChem CID171852169
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name[5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate
SMILESCCc1cc(F)c(-c2nnc(N[C@@H]3CCCN(C)C3)n3cccc23)c(OC=O)c1
InChIInChI=1S/C21H24FN5O2/c1-3-14-10-16(22)19(18(11-14)29-13-28)20-17-7-5-9-27(17)21(25-24-20)23-15-6-4-8-26(2)12-15/h5,7,9-11,13,15H,3-4,6,8,12H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyTWERZUYIECACMJ-OAHLLOKOSA-N
XLogP3.14
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol
CID 166460054
1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852788
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852361
1-(2-cyclopropyl-4-methoxyphenyl)-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169154103
1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169153996
1-[2-(difluoromethoxy)-6-fluoro-4-methylphenyl]-N-[(3R)-1-(oxan-4-yl)piperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852294
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
(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
N-(1-ethylpiperidin-3-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169153980
5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid
CID 175599324
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

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate?
The IUPAC name of [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) is [5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate.
What is the SMILES notation for [5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate?
The canonical SMILES for [5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate is CCc1cc(F)c(-c2nnc(N[C@@H]3CCCN(C)C3)n3cccc23)c(OC=O)c1.
What is the InChIKey of [5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate?
The InChIKey is TWERZUYIECACMJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-3-14-10-16(22)19(18(11-14)29-13-28)20-17-7-5-9-27(17)21(25-24-20)23-15-6-4-8-26(2)12-15/h5,7,9-11,13,15H,3-4,6,8,12H2,1-2H3,(H,23,25)/t15-/m1/s1.
What are the key properties of [5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate?
[5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate has a molecular weight of 397.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-3-fluoro-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenyl] formate is sourced from PubChem (CID 171852169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).