(3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine

C24H19F3N6 — CID 140944601

IUPAC(3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
SMILESCc1cnn2c(N[C@H]3CCc4[nH]c5c(F)cc(F)cc5c4C3)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C24H19F3N6/c1-12-9-29-33-22(8-21(32-24(12)33)13-4-15(26)11-28-10-13)30-16-2-3-20-17(7-16)18-5-14(25)6-19(27)23(18)31-20/h4-6,8-11,16,30-31H,2-3,7H2,1H3/t16-/m0/s1
InChIKeyXXJPAOZPJLAAKB-INIZCTEOSA-N
MW448.45 g/mol
LogP4.97
Rot. Bonds3

About (3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine

(3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine (PubChem CID 140944601) has the molecular formula C24H19F3N6 and a molecular weight of 448.45 g/mol. Its IUPAC name is (3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine.

Molecular Properties

Compound Name(3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
PubChem CID140944601
Molecular FormulaC24H19F3N6
Molecular Weight448.45 g/mol
Exact Mass448.16
IUPAC Name(3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
SMILESCc1cnn2c(N[C@H]3CCc4[nH]c5c(F)cc(F)cc5c4C3)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C24H19F3N6/c1-12-9-29-33-22(8-21(32-24(12)33)13-4-15(26)11-28-10-13)30-16-2-3-20-17(7-16)18-5-14(25)6-19(27)23(18)31-20/h4-6,8-11,16,30-31H,2-3,7H2,1H3/t16-/m0/s1
InChIKeyXXJPAOZPJLAAKB-INIZCTEOSA-N
XLogP4.97
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.97
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 (3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The IUPAC name of (3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine (CID 140944601) is (3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine.
What is the SMILES notation for (3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The canonical SMILES for (3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine is Cc1cnn2c(N[C@H]3CCc4[nH]c5c(F)cc(F)cc5c4C3)cc(-c3cncc(F)c3)nc12.
What is the InChIKey of (3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
The InChIKey is XXJPAOZPJLAAKB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H19F3N6/c1-12-9-29-33-22(8-21(32-24(12)33)13-4-15(26)11-28-10-13)30-16-2-3-20-17(7-16)18-5-14(25)6-19(27)23(18)31-20/h4-6,8-11,16,30-31H,2-3,7H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?
(3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine has a molecular weight of 448.45 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,8-difluoro-N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine is sourced from PubChem (CID 140944601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).