(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone

C21H16ClFN6O — CID 66846584

IUPAC(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone
SMILESCN1c2cccc(-c3ccnc(F)c3)c2CCN1C(=O)c1cc2ncc(Cl)cn2n1
InChIInChI=1S/C21H16ClFN6O/c1-27-18-4-2-3-15(13-5-7-24-19(23)9-13)16(18)6-8-29(27)21(30)17-10-20-25-11-14(22)12-28(20)26-17/h2-5,7,9-12H,6,8H2,1H3
InChIKeyVTQANZYXGJLQBM-UHFFFAOYSA-N
MW422.85 g/mol
LogP3.63
Rot. Bonds2

About (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone

(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone (PubChem CID 66846584) has the molecular formula C21H16ClFN6O and a molecular weight of 422.85 g/mol. Its IUPAC name is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone.

Molecular Properties

Compound Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone
PubChem CID66846584
Molecular FormulaC21H16ClFN6O
Molecular Weight422.85 g/mol
Exact Mass422.11
IUPAC Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone
SMILESCN1c2cccc(-c3ccnc(F)c3)c2CCN1C(=O)c1cc2ncc(Cl)cn2n1
InChIInChI=1S/C21H16ClFN6O/c1-27-18-4-2-3-15(13-5-7-24-19(23)9-13)16(18)6-8-29(27)21(30)17-10-20-25-11-14(22)12-28(20)26-17/h2-5,7,9-12H,6,8H2,1H3
InChIKeyVTQANZYXGJLQBM-UHFFFAOYSA-N
XLogP3.63
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone?
The IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone (CID 66846584) is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone.
What is the SMILES notation for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone?
The canonical SMILES for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone is CN1c2cccc(-c3ccnc(F)c3)c2CCN1C(=O)c1cc2ncc(Cl)cn2n1.
What is the InChIKey of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone?
The InChIKey is VTQANZYXGJLQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN6O/c1-27-18-4-2-3-15(13-5-7-24-19(23)9-13)16(18)6-8-29(27)21(30)17-10-20-25-11-14(22)12-28(20)26-17/h2-5,7,9-12H,6,8H2,1H3.
What are the key properties of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone?
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone has a molecular weight of 422.85 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-(2-fluoro-4-pyridinyl)-1-methyl-3,4-dihydrocinnolin-2-yl]methanone is sourced from PubChem (CID 66846584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).