1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one

C22H18ClF2N5O2 — CID 171761573

IUPAC1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnc4c(Cl)cnn4c3)c1O2)C(F)F
InChIInChI=1S/C22H18ClF2N5O2/c1-22(2,20(24)25)21(31)29-11-14-5-17(29)15-8-26-7-13(18(15)32-14)4-3-12-6-27-19-16(23)9-28-30(19)10-12/h6-10,14,17,20H,5,11H2,1-2H3/t14-,17-/m0/s1
InChIKeyXQKPFPYSFSMBQQ-YOEHRIQHSA-N
MW457.87 g/mol
LogP3.50
Rot. Bonds2

About 1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one

1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one (PubChem CID 171761573) has the molecular formula C22H18ClF2N5O2 and a molecular weight of 457.87 g/mol. Its IUPAC name is 1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
PubChem CID171761573
Molecular FormulaC22H18ClF2N5O2
Molecular Weight457.87 g/mol
Exact Mass457.11
IUPAC Name1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnc4c(Cl)cnn4c3)c1O2)C(F)F
InChIInChI=1S/C22H18ClF2N5O2/c1-22(2,20(24)25)21(31)29-11-14-5-17(29)15-8-26-7-13(18(15)32-14)4-3-12-6-27-19-16(23)9-28-30(19)10-12/h6-10,14,17,20H,5,11H2,1-2H3/t14-,17-/m0/s1
InChIKeyXQKPFPYSFSMBQQ-YOEHRIQHSA-N
XLogP3.50
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one (CID 171761573) is 1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnc4c(Cl)cnn4c3)c1O2)C(F)F.
What is the InChIKey of 1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The InChIKey is XQKPFPYSFSMBQQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C22H18ClF2N5O2/c1-22(2,20(24)25)21(31)29-11-14-5-17(29)15-8-26-7-13(18(15)32-14)4-3-12-6-27-19-16(23)9-28-30(19)10-12/h6-10,14,17,20H,5,11H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of 1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one has a molecular weight of 457.87 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9S)-6-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 171761573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).