2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine

C22H24F3N9O — CID 166163985

IUPAC2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine
SMILESCC(C)(Nc1nc(N)nc(-c2ccc3c(F)nn(C4CCCCO4)c3c2)n1)c1ccn(C(F)F)n1
InChIInChI=1S/C22H24F3N9O/c1-22(2,15-8-9-33(31-15)19(24)25)30-21-28-18(27-20(26)29-21)12-6-7-13-14(11-12)34(32-17(13)23)16-5-3-4-10-35-16/h6-9,11,16,19H,3-5,10H2,1-2H3,(H3,26,27,28,29,30)
InChIKeyFHCUPRIWTSHPEY-UHFFFAOYSA-N
MW487.49 g/mol
LogP4.25
Rot. Bonds6

About 2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine

2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 166163985) has the molecular formula C22H24F3N9O and a molecular weight of 487.49 g/mol. Its IUPAC name is 2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine
PubChem CID166163985
Molecular FormulaC22H24F3N9O
Molecular Weight487.49 g/mol
Exact Mass487.21
IUPAC Name2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine
SMILESCC(C)(Nc1nc(N)nc(-c2ccc3c(F)nn(C4CCCCO4)c3c2)n1)c1ccn(C(F)F)n1
InChIInChI=1S/C22H24F3N9O/c1-22(2,15-8-9-33(31-15)19(24)25)30-21-28-18(27-20(26)29-21)12-6-7-13-14(11-12)34(32-17(13)23)16-5-3-4-10-35-16/h6-9,11,16,19H,3-5,10H2,1-2H3,(H3,26,27,28,29,30)
InChIKeyFHCUPRIWTSHPEY-UHFFFAOYSA-N
XLogP4.25
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine (CID 166163985) is 2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine is CC(C)(Nc1nc(N)nc(-c2ccc3c(F)nn(C4CCCCO4)c3c2)n1)c1ccn(C(F)F)n1.
What is the InChIKey of 2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is FHCUPRIWTSHPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N9O/c1-22(2,15-8-9-33(31-15)19(24)25)30-21-28-18(27-20(26)29-21)12-6-7-13-14(11-12)34(32-17(13)23)16-5-3-4-10-35-16/h6-9,11,16,19H,3-5,10H2,1-2H3,(H3,26,27,28,29,30).
What are the key properties of 2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine?
2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 487.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]-6-[3-fluoro-1-(oxan-2-yl)indazol-6-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 166163985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).