[pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid

C20H14F3N5O2 — CID 71183907

IUPAC[pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid
SMILESO=C(O)NC(c1cncnc1)n1nc(Cc2c(F)ccc(F)c2F)c2ccccc21
InChIInChI=1S/C20H14F3N5O2/c21-14-5-6-15(22)18(23)13(14)7-16-12-3-1-2-4-17(12)28(27-16)19(26-20(29)30)11-8-24-10-25-9-11/h1-6,8-10,19,26H,7H2,(H,29,30)
InChIKeyZZLLXQIJCOIBSR-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.65
Rot. Bonds5

About [pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid

[pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid (PubChem CID 71183907) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is [pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid
PubChem CID71183907
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name[pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid
SMILESO=C(O)NC(c1cncnc1)n1nc(Cc2c(F)ccc(F)c2F)c2ccccc21
InChIInChI=1S/C20H14F3N5O2/c21-14-5-6-15(22)18(23)13(14)7-16-12-3-1-2-4-17(12)28(27-16)19(26-20(29)30)11-8-24-10-25-9-11/h1-6,8-10,19,26H,7H2,(H,29,30)
InChIKeyZZLLXQIJCOIBSR-UHFFFAOYSA-N
XLogP3.65
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid?
The IUPAC name of [pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid (CID 71183907) is [pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid.
What is the SMILES notation for [pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid?
The canonical SMILES for [pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid is O=C(O)NC(c1cncnc1)n1nc(Cc2c(F)ccc(F)c2F)c2ccccc21.
What is the InChIKey of [pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid?
The InChIKey is ZZLLXQIJCOIBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c21-14-5-6-15(22)18(23)13(14)7-16-12-3-1-2-4-17(12)28(27-16)19(26-20(29)30)11-8-24-10-25-9-11/h1-6,8-10,19,26H,7H2,(H,29,30).
What are the key properties of [pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid?
[pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid has a molecular weight of 413.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [pyrimidin-5-yl-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]methyl]carbamic acid is sourced from PubChem (CID 71183907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).