2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide

C23H19F2N7O2S — CID 170553655

IUPAC2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1ccc(OC(F)F)c(-n2nc(C)c3cnc(-c4cnn5cccnc45)cc32)c1
InChIInChI=1S/C23H19F2N7O2S/c1-13-15-10-28-17(16-11-29-31-7-3-6-27-22(16)31)9-18(15)32(30-13)19-8-14(35-12-21(33)26-2)4-5-20(19)34-23(24)25/h3-11,23H,12H2,1-2H3,(H,26,33)
InChIKeySZMKHABLBLJYTG-UHFFFAOYSA-N
MW495.52 g/mol
LogP3.88
Rot. Bonds7

About 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide

2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide (PubChem CID 170553655) has the molecular formula C23H19F2N7O2S and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide
PubChem CID170553655
Molecular FormulaC23H19F2N7O2S
Molecular Weight495.52 g/mol
Exact Mass495.13
IUPAC Name2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1ccc(OC(F)F)c(-n2nc(C)c3cnc(-c4cnn5cccnc45)cc32)c1
InChIInChI=1S/C23H19F2N7O2S/c1-13-15-10-28-17(16-11-29-31-7-3-6-27-22(16)31)9-18(15)32(30-13)19-8-14(35-12-21(33)26-2)4-5-20(19)34-23(24)25/h3-11,23H,12H2,1-2H3,(H,26,33)
InChIKeySZMKHABLBLJYTG-UHFFFAOYSA-N
XLogP3.88
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide (CID 170553655) is 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide is CNC(=O)CSc1ccc(OC(F)F)c(-n2nc(C)c3cnc(-c4cnn5cccnc45)cc32)c1.
What is the InChIKey of 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide?
The InChIKey is SZMKHABLBLJYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O2S/c1-13-15-10-28-17(16-11-29-31-7-3-6-27-22(16)31)9-18(15)32(30-13)19-8-14(35-12-21(33)26-2)4-5-20(19)34-23(24)25/h3-11,23H,12H2,1-2H3,(H,26,33).
What are the key properties of 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide?
2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide has a molecular weight of 495.52 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-3-(3-methyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl)phenyl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 170553655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).