5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C19H13F4N5O — CID 134291166

IUPAC5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc2[nH]ncc2cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H13F4N5O/c1-9-2-16-11(6-24-27-16)5-15(9)25-19-26-18(29)14(22)8-28(19)7-10-3-12(20)17(23)13(21)4-10/h2-6,8H,7H2,1H3,(H,24,27)(H,25,26,29)
InChIKeyDULGQDYLUAJFTM-UHFFFAOYSA-N
MW403.34 g/mol
LogP3.78
Rot. Bonds4

About 5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291166) has the molecular formula C19H13F4N5O and a molecular weight of 403.34 g/mol. Its IUPAC name is 5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291166
Molecular FormulaC19H13F4N5O
Molecular Weight403.34 g/mol
Exact Mass403.11
IUPAC Name5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1cc2[nH]ncc2cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H13F4N5O/c1-9-2-16-11(6-24-27-16)5-15(9)25-19-26-18(29)14(22)8-28(19)7-10-3-12(20)17(23)13(21)4-10/h2-6,8H,7H2,1H3,(H,24,27)(H,25,26,29)
InChIKeyDULGQDYLUAJFTM-UHFFFAOYSA-N
XLogP3.78
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291166) is 5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1cc2[nH]ncc2cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is DULGQDYLUAJFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5O/c1-9-2-16-11(6-24-27-16)5-15(9)25-19-26-18(29)14(22)8-28(19)7-10-3-12(20)17(23)13(21)4-10/h2-6,8H,7H2,1H3,(H,24,27)(H,25,26,29).
What are the key properties of 5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 403.34 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).