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

C26H26FN7O — CID 156784483

IUPAC(3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine
SMILESCOc1cccc2c3c([nH]c12)CC[C@@H](Nc1nc(-c2cncc(F)c2)nc2c(C(C)C)cnn12)C3
InChIInChI=1S/C26H26FN7O/c1-14(2)20-13-29-34-25(20)32-24(15-9-16(27)12-28-11-15)33-26(34)30-17-7-8-21-19(10-17)18-5-4-6-22(35-3)23(18)31-21/h4-6,9,11-14,17,31H,7-8,10H2,1-3H3,(H,30,32,33)/t17-/m1/s1
InChIKeyBJIKITMBFBSOCJ-QGZVFWFLSA-N
MW471.54 g/mol
LogP4.91
Rot. Bonds5

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

(3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine (PubChem CID 156784483) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine.

Molecular Properties

Compound Name(3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine
PubChem CID156784483
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name(3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine
SMILESCOc1cccc2c3c([nH]c12)CC[C@@H](Nc1nc(-c2cncc(F)c2)nc2c(C(C)C)cnn12)C3
InChIInChI=1S/C26H26FN7O/c1-14(2)20-13-29-34-25(20)32-24(15-9-16(27)12-28-11-15)33-26(34)30-17-7-8-21-19(10-17)18-5-4-6-22(35-3)23(18)31-21/h4-6,9,11-14,17,31H,7-8,10H2,1-3H3,(H,30,32,33)/t17-/m1/s1
InChIKeyBJIKITMBFBSOCJ-QGZVFWFLSA-N
XLogP4.91
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.91
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-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The IUPAC name of (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine (CID 156784483) is (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine.
What is the SMILES notation for (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The canonical SMILES for (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine is COc1cccc2c3c([nH]c12)CC[C@@H](Nc1nc(-c2cncc(F)c2)nc2c(C(C)C)cnn12)C3.
What is the InChIKey of (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The InChIKey is BJIKITMBFBSOCJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-14(2)20-13-29-34-25(20)32-24(15-9-16(27)12-28-11-15)33-26(34)30-17-7-8-21-19(10-17)18-5-4-6-22(35-3)23(18)31-21/h4-6,9,11-14,17,31H,7-8,10H2,1-3H3,(H,30,32,33)/t17-/m1/s1.
What are the key properties of (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
(3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine has a molecular weight of 471.54 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methoxy-2,3,4,9-tetrahydro-1H-carbazol-3-amine is sourced from PubChem (CID 156784483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).