5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C26H24F3N9O — CID 137218848

IUPAC5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc3[nH]cc(-c4ccn(CC(F)(F)F)n4)c13)N2
InChIInChI=1S/C26H24F3N9O/c1-15-8-11-37-21(15)25(39)38(17-6-4-3-5-7-17)24(35-37)16(2)33-23-20-18(12-30-22(20)31-14-32-23)19-9-10-36(34-19)13-26(27,28)29/h3-12,14,16,24,35H,13H2,1-2H3,(H2,30,31,32,33)/t16-,24?/m0/s1
InChIKeyQMOFYRLRCOGFQZ-FXIRQEPWSA-N
MW535.53 g/mol
LogP4.52
Rot. Bonds6

About 5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137218848) has the molecular formula C26H24F3N9O and a molecular weight of 535.53 g/mol. Its IUPAC name is 5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137218848
Molecular FormulaC26H24F3N9O
Molecular Weight535.53 g/mol
Exact Mass535.21
IUPAC Name5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc3[nH]cc(-c4ccn(CC(F)(F)F)n4)c13)N2
InChIInChI=1S/C26H24F3N9O/c1-15-8-11-37-21(15)25(39)38(17-6-4-3-5-7-17)24(35-37)16(2)33-23-20-18(12-30-22(20)31-14-32-23)19-9-10-36(34-19)13-26(27,28)29/h3-12,14,16,24,35H,13H2,1-2H3,(H2,30,31,32,33)/t16-,24?/m0/s1
InChIKeyQMOFYRLRCOGFQZ-FXIRQEPWSA-N
XLogP4.52
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137218848) is 5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc3[nH]cc(-c4ccn(CC(F)(F)F)n4)c13)N2.
What is the InChIKey of 5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is QMOFYRLRCOGFQZ-FXIRQEPWSA-N. The full InChI is InChI=1S/C26H24F3N9O/c1-15-8-11-37-21(15)25(39)38(17-6-4-3-5-7-17)24(35-37)16(2)33-23-20-18(12-30-22(20)31-14-32-23)19-9-10-36(34-19)13-26(27,28)29/h3-12,14,16,24,35H,13H2,1-2H3,(H2,30,31,32,33)/t16-,24?/m0/s1.
What are the key properties of 5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 535.53 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-2-[(1S)-1-[[5-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137218848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).