N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine

C20H15F4N5 — CID 10201031

IUPACN-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine
SMILESCc1nc(-c2ccccc2C(F)(F)F)nc(Nc2n[nH]c3c(F)cccc23)c1C
InChIInChI=1S/C20H15F4N5/c1-10-11(2)25-18(12-6-3-4-8-14(12)20(22,23)24)26-17(10)27-19-13-7-5-9-15(21)16(13)28-29-19/h3-9H,1-2H3,(H2,25,26,27,28,29)
InChIKeyFKVKSSJEDQDEAV-UHFFFAOYSA-N
MW401.37 g/mol
LogP5.54
Rot. Bonds3

About N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine

N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine (PubChem CID 10201031) has the molecular formula C20H15F4N5 and a molecular weight of 401.37 g/mol. Its IUPAC name is N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine.

Molecular Properties

Compound NameN-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine
PubChem CID10201031
Molecular FormulaC20H15F4N5
Molecular Weight401.37 g/mol
Exact Mass401.13
IUPAC NameN-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine
SMILESCc1nc(-c2ccccc2C(F)(F)F)nc(Nc2n[nH]c3c(F)cccc23)c1C
InChIInChI=1S/C20H15F4N5/c1-10-11(2)25-18(12-6-3-4-8-14(12)20(22,23)24)26-17(10)27-19-13-7-5-9-15(21)16(13)28-29-19/h3-9H,1-2H3,(H2,25,26,27,28,29)
InChIKeyFKVKSSJEDQDEAV-UHFFFAOYSA-N
XLogP5.54
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.37
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine?
The IUPAC name of N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine (CID 10201031) is N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine.
What is the SMILES notation for N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine?
The canonical SMILES for N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine is Cc1nc(-c2ccccc2C(F)(F)F)nc(Nc2n[nH]c3c(F)cccc23)c1C.
What is the InChIKey of N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine?
The InChIKey is FKVKSSJEDQDEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5/c1-10-11(2)25-18(12-6-3-4-8-14(12)20(22,23)24)26-17(10)27-19-13-7-5-9-15(21)16(13)28-29-19/h3-9H,1-2H3,(H2,25,26,27,28,29).
What are the key properties of N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine?
N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine has a molecular weight of 401.37 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-7-fluoro-1H-indazol-3-amine is sourced from PubChem (CID 10201031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).