(3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone

C21H16F7N7O4S — CID 177236145

IUPAC(3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone
SMILESCCS(=O)(=O)c1nn2c(C(=O)N3CC(F)(F)C3)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C21H16F7N7O4S/c1-2-40(37,38)17-13(15-29-4-3-11(35(15)32-17)18(36)33-8-19(22,23)9-33)14-31-7-12-16(30-5-6-34(12)14)39-10-20(24,25)21(26,27)28/h3-7H,2,8-10H2,1H3
InChIKeyDVTXFAHLEIPGJC-UHFFFAOYSA-N
MW595.46 g/mol
LogP2.90
Rot. Bonds7

About (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone

(3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone (PubChem CID 177236145) has the molecular formula C21H16F7N7O4S and a molecular weight of 595.46 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone
PubChem CID177236145
Molecular FormulaC21H16F7N7O4S
Molecular Weight595.46 g/mol
Exact Mass595.09
IUPAC Name(3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone
SMILESCCS(=O)(=O)c1nn2c(C(=O)N3CC(F)(F)C3)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12
InChIInChI=1S/C21H16F7N7O4S/c1-2-40(37,38)17-13(15-29-4-3-11(35(15)32-17)18(36)33-8-19(22,23)9-33)14-31-7-12-16(30-5-6-34(12)14)39-10-20(24,25)21(26,27)28/h3-7H,2,8-10H2,1H3
InChIKeyDVTXFAHLEIPGJC-UHFFFAOYSA-N
XLogP2.90
TPSA124.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone (CID 177236145) is (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone is CCS(=O)(=O)c1nn2c(C(=O)N3CC(F)(F)C3)ccnc2c1-c1ncc2c(OCC(F)(F)C(F)(F)F)nccn12.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone?
The InChIKey is DVTXFAHLEIPGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F7N7O4S/c1-2-40(37,38)17-13(15-29-4-3-11(35(15)32-17)18(36)33-8-19(22,23)9-33)14-31-7-12-16(30-5-6-34(12)14)39-10-20(24,25)21(26,27)28/h3-7H,2,8-10H2,1H3.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone has a molecular weight of 595.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[2-ethylsulfonyl-3-[8-(2,2,3,3,3-pentafluoropropoxy)imidazo[1,5-a]pyrazin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]methanone is sourced from PubChem (CID 177236145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).