(3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine

C26H24F2N6 — CID 146406312

IUPAC(3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
SMILESCC(C)c1cnn2c(N[C@@H]3CCc4[nH]c5c(F)cccc5c4C3)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C26H24F2N6/c1-14(2)20-13-30-34-24(10-23(33-26(20)34)15-8-16(27)12-29-11-15)31-17-6-7-22-19(9-17)18-4-3-5-21(28)25(18)32-22/h3-5,8,10-14,17,31-32H,6-7,9H2,1-2H3/t17-/m1/s1
InChIKeyCTOLJFPHOXPROI-QGZVFWFLSA-N
MW458.52 g/mol
LogP5.64
Rot. Bonds4

About (3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine

(3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine (PubChem CID 146406312) has the molecular formula C26H24F2N6 and a molecular weight of 458.52 g/mol. Its IUPAC name is (3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine.

Molecular Properties

Compound Name(3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
PubChem CID146406312
Molecular FormulaC26H24F2N6
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name(3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
SMILESCC(C)c1cnn2c(N[C@@H]3CCc4[nH]c5c(F)cccc5c4C3)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C26H24F2N6/c1-14(2)20-13-30-34-24(10-23(33-26(20)34)15-8-16(27)12-29-11-15)31-17-6-7-22-19(9-17)18-4-3-5-21(28)25(18)32-22/h3-5,8,10-14,17,31-32H,6-7,9H2,1-2H3/t17-/m1/s1
InChIKeyCTOLJFPHOXPROI-QGZVFWFLSA-N
XLogP5.64
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The IUPAC name of (3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine (CID 146406312) is (3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine.
What is the SMILES notation for (3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The canonical SMILES for (3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine is CC(C)c1cnn2c(N[C@@H]3CCc4[nH]c5c(F)cccc5c4C3)cc(-c3cncc(F)c3)nc12.
What is the InChIKey of (3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The InChIKey is CTOLJFPHOXPROI-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24F2N6/c1-14(2)20-13-30-34-24(10-23(33-26(20)34)15-8-16(27)12-29-11-15)31-17-6-7-22-19(9-17)18-4-3-5-21(28)25(18)32-22/h3-5,8,10-14,17,31-32H,6-7,9H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
(3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine has a molecular weight of 458.52 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-fluoro-N-[5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine is sourced from PubChem (CID 146406312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).