(3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine

C27H24F2N6O2 — CID 140944715

IUPAC(3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
SMILESCC(C)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cccc4c3OC(F)(F)O4)nc12
InChIInChI=1S/C27H24F2N6O2/c1-14(2)19-13-30-35-25(19)33-24(17-7-5-9-22-23(17)37-27(28,29)36-22)34-26(35)31-15-10-11-21-18(12-15)16-6-3-4-8-20(16)32-21/h3-9,13-15,32H,10-12H2,1-2H3,(H,31,33,34)/t15-/m1/s1
InChIKeyVWBVYABEPUSFSW-OAHLLOKOSA-N
MW502.53 g/mol
LogP5.69
Rot. Bonds4

About (3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine

(3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine (PubChem CID 140944715) has the molecular formula C27H24F2N6O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is (3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine.

Molecular Properties

Compound Name(3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
PubChem CID140944715
Molecular FormulaC27H24F2N6O2
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name(3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
SMILESCC(C)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cccc4c3OC(F)(F)O4)nc12
InChIInChI=1S/C27H24F2N6O2/c1-14(2)19-13-30-35-25(19)33-24(17-7-5-9-22-23(17)37-27(28,29)36-22)34-26(35)31-15-10-11-21-18(12-15)16-6-3-4-8-20(16)32-21/h3-9,13-15,32H,10-12H2,1-2H3,(H,31,33,34)/t15-/m1/s1
InChIKeyVWBVYABEPUSFSW-OAHLLOKOSA-N
XLogP5.69
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The IUPAC name of (3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine (CID 140944715) is (3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine.
What is the SMILES notation for (3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The canonical SMILES for (3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine is CC(C)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cccc4c3OC(F)(F)O4)nc12.
What is the InChIKey of (3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The InChIKey is VWBVYABEPUSFSW-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H24F2N6O2/c1-14(2)19-13-30-35-25(19)33-24(17-7-5-9-22-23(17)37-27(28,29)36-22)34-26(35)31-15-10-11-21-18(12-15)16-6-3-4-8-20(16)32-21/h3-9,13-15,32H,10-12H2,1-2H3,(H,31,33,34)/t15-/m1/s1.
What are the key properties of (3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
(3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine has a molecular weight of 502.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine is sourced from PubChem (CID 140944715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).