3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide

C23H27F2N3O2S — CID 175471849

IUPAC3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)F)c2)c2c1CC(C(=O)NC1(C)CC(=S)C1)CC2
InChIInChI=1S/C23H27F2N3O2S/c1-13(2)28-19-10-15(21(29)26-23(3)11-17(31)12-23)7-8-18(19)20(27-28)14-5-4-6-16(9-14)30-22(24)25/h4-6,9,13,15,22H,7-8,10-12H2,1-3H3,(H,26,29)
InChIKeyHIDLVTAMCPKPNR-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.88
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 175471849) has the molecular formula C23H27F2N3O2S and a molecular weight of 447.55 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID175471849
Molecular FormulaC23H27F2N3O2S
Molecular Weight447.55 g/mol
Exact Mass447.18
IUPAC Name3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)F)c2)c2c1CC(C(=O)NC1(C)CC(=S)C1)CC2
InChIInChI=1S/C23H27F2N3O2S/c1-13(2)28-19-10-15(21(29)26-23(3)11-17(31)12-23)7-8-18(19)20(27-28)14-5-4-6-16(9-14)30-22(24)25/h4-6,9,13,15,22H,7-8,10-12H2,1-3H3,(H,26,29)
InChIKeyHIDLVTAMCPKPNR-UHFFFAOYSA-N
XLogP4.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

US11787810, Example 34
CID 162359104
US20240140938, Example 117b
CID 164550806
US20240140938, Example 117a
CID 164550807
US20240140938, Example 49a
CID 164550879
US20240140938, Example 57
CID 164550885
US20240140938, Example 59
CID 164550890
US20240140938, Example 30
CID 164550924
US20240140938, Example 58a
CID 164550933
US20240140938, Example 84
CID 164550935
US20240140938, Example 69
CID 164550971
US20240140938, Example 64
CID 164550975
US20240140938, Example 61
CID 164550991

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 175471849) is 3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C)n1nc(-c2cccc(OC(F)F)c2)c2c1CC(C(=O)NC1(C)CC(=S)C1)CC2.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is HIDLVTAMCPKPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O2S/c1-13(2)28-19-10-15(21(29)26-23(3)11-17(31)12-23)7-8-18(19)20(27-28)14-5-4-6-16(9-14)30-22(24)25/h4-6,9,13,15,22H,7-8,10-12H2,1-3H3,(H,26,29).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 447.55 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 175471849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).