7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C21H13F4N5O2 — CID 135907850

IUPAC7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c[nH]c12
InChIInChI=1S/C21H13F4N5O2/c22-13-2-4-14(5-3-13)30-16-6-1-12(7-11(16)8-29-30)20(32,21(23,24)25)15-9-26-18-17(15)27-10-28-19(18)31/h1-10,26,32H,(H,27,28,31)
InChIKeyNTLHORCSGCLVFJ-UHFFFAOYSA-N
MW443.36 g/mol
LogP3.53
Rot. Bonds3

About 7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135907850) has the molecular formula C21H13F4N5O2 and a molecular weight of 443.36 g/mol. Its IUPAC name is 7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135907850
Molecular FormulaC21H13F4N5O2
Molecular Weight443.36 g/mol
Exact Mass443.10
IUPAC Name7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c[nH]c12
InChIInChI=1S/C21H13F4N5O2/c22-13-2-4-14(5-3-13)30-16-6-1-12(7-11(16)8-29-30)20(32,21(23,24)25)15-9-26-18-17(15)27-10-28-19(18)31/h1-10,26,32H,(H,27,28,31)
InChIKeyNTLHORCSGCLVFJ-UHFFFAOYSA-N
XLogP3.53
TPSA99.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol
CID 143372133
1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde
CID 158950073
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrol-3-yl)ethanol
CID 141205017
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol
CID 59437236
2,2,2-trifluoro-1-(1H-indol-3-yl)-1-[1-(4-methylphenyl)indazol-5-yl]ethanol
CID 141157758
1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
CID 59437199
tert-butyl 4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-indole-3-carboxylate
CID 91436109
5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one
CID 24958371
1-[3-[(1R)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propan-2-ol
CID 24961290
2-fluoro-1-(5-fluoro-1H-indol-3-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
CID 150261735
1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
CID 15980364
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol
CID 24962381

Frequently Asked Questions

What is the IUPAC name of 7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135907850) is 7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c(C(O)(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(F)(F)F)c[nH]c12.
What is the InChIKey of 7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is NTLHORCSGCLVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5O2/c22-13-2-4-14(5-3-13)30-16-6-1-12(7-11(16)8-29-30)20(32,21(23,24)25)15-9-26-18-17(15)27-10-28-19(18)31/h1-10,26,32H,(H,27,28,31).
What are the key properties of 7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 443.36 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135907850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).