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

C24H18F4N6 — CID 140944696

IUPAC(3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
SMILESFc1cncc(-c2cc(N[C@@H]3CCc4[nH]c5ccccc5c4C3)n3ncc(C(F)(F)F)c3n2)c1
InChIInChI=1S/C24H18F4N6/c25-14-7-13(10-29-11-14)21-9-22(34-23(33-21)18(12-30-34)24(26,27)28)31-15-5-6-20-17(8-15)16-3-1-2-4-19(16)32-20/h1-4,7,9-12,15,31-32H,5-6,8H2/t15-/m1/s1
InChIKeyUEOYKVOJOBBJLC-OAHLLOKOSA-N
MW466.44 g/mol
LogP5.40
Rot. Bonds3

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

(3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine (PubChem CID 140944696) has the molecular formula C24H18F4N6 and a molecular weight of 466.44 g/mol. Its IUPAC name is (3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine.

Molecular Properties

Compound Name(3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
PubChem CID140944696
Molecular FormulaC24H18F4N6
Molecular Weight466.44 g/mol
Exact Mass466.15
IUPAC Name(3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
SMILESFc1cncc(-c2cc(N[C@@H]3CCc4[nH]c5ccccc5c4C3)n3ncc(C(F)(F)F)c3n2)c1
InChIInChI=1S/C24H18F4N6/c25-14-7-13(10-29-11-14)21-9-22(34-23(33-21)18(12-30-34)24(26,27)28)31-15-5-6-20-17(8-15)16-3-1-2-4-19(16)32-20/h1-4,7,9-12,15,31-32H,5-6,8H2/t15-/m1/s1
InChIKeyUEOYKVOJOBBJLC-OAHLLOKOSA-N
XLogP5.40
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The IUPAC name of (3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine (CID 140944696) is (3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine.
What is the SMILES notation for (3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The canonical SMILES for (3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine is Fc1cncc(-c2cc(N[C@@H]3CCc4[nH]c5ccccc5c4C3)n3ncc(C(F)(F)F)c3n2)c1.
What is the InChIKey of (3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The InChIKey is UEOYKVOJOBBJLC-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H18F4N6/c25-14-7-13(10-29-11-14)21-9-22(34-23(33-21)18(12-30-34)24(26,27)28)31-15-5-6-20-17(8-15)16-3-1-2-4-19(16)32-20/h1-4,7,9-12,15,31-32H,5-6,8H2/t15-/m1/s1.
What are the key properties of (3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
(3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine has a molecular weight of 466.44 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine is sourced from PubChem (CID 140944696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).