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

C24H28F3N5O2 — CID 171852294

IUPAC1-[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
SMILESCc1cc(F)c(-c2nnc(N[C@@H]3CCCN(C4CCOCC4)C3)n3cccc23)c(OC(F)F)c1
InChIInChI=1S/C24H28F3N5O2/c1-15-12-18(25)21(20(13-15)34-23(26)27)22-19-5-3-9-32(19)24(30-29-22)28-16-4-2-8-31(14-16)17-6-10-33-11-7-17/h3,5,9,12-13,16-17,23H,2,4,6-8,10-11,14H2,1H3,(H,28,30)/t16-/m1/s1
InChIKeyLWKBPTRTEPSDHS-MRXNPFEDSA-N
MW475.52 g/mol
LogP4.50
Rot. Bonds6

About 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

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 (PubChem CID 171852294) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID171852294
Molecular FormulaC24H28F3N5O2
Molecular Weight475.52 g/mol
Exact Mass475.22
IUPAC Name1-[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
SMILESCc1cc(F)c(-c2nnc(N[C@@H]3CCCN(C4CCOCC4)C3)n3cccc23)c(OC(F)F)c1
InChIInChI=1S/C24H28F3N5O2/c1-15-12-18(25)21(20(13-15)34-23(26)27)22-19-5-3-9-32(19)24(30-29-22)28-16-4-2-8-31(14-16)17-6-10-33-11-7-17/h3,5,9,12-13,16-17,23H,2,4,6-8,10-11,14H2,1H3,(H,28,30)/t16-/m1/s1
InChIKeyLWKBPTRTEPSDHS-MRXNPFEDSA-N
XLogP4.50
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
[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-[2-(difluoromethoxy)-4-methylphenyl]-7-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 176769761
2-[(3R)-3-[[1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]propan-1-ol
CID 176769485
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
1-[4-methoxy-2-(trifluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 169153996
1-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852103
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)c(-c2nnc(N[C@@H]3CCCN(C4CCOCC4)C3)n3cccc23)c(OC(F)F)c1.
What is the InChIKey of 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?
The InChIKey is LWKBPTRTEPSDHS-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c1-15-12-18(25)21(20(13-15)34-23(26)27)22-19-5-3-9-32(19)24(30-29-22)28-16-4-2-8-31(14-16)17-6-10-33-11-7-17/h3,5,9,12-13,16-17,23H,2,4,6-8,10-11,14H2,1H3,(H,28,30)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 475.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171852294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).