3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide

C22H27F3N4O2S — CID 175471824

IUPAC3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OC(F)F)ncc2F)c2c1CC(C(=O)NC1(C)CCSC1)CC2
InChIInChI=1S/C22H27F3N4O2S/c1-12(2)29-17-8-13(20(30)27-22(3)6-7-32-11-22)4-5-14(17)19(28-29)15-9-18(31-21(24)25)26-10-16(15)23/h9-10,12-13,21H,4-8,11H2,1-3H3,(H,27,30)
InChIKeyJAAMRDFMFZXGKO-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.38
Rot. Bonds6

About 3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide

3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 175471824) has the molecular formula C22H27F3N4O2S and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID175471824
Molecular FormulaC22H27F3N4O2S
Molecular Weight468.55 g/mol
Exact Mass468.18
IUPAC Name3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OC(F)F)ncc2F)c2c1CC(C(=O)NC1(C)CCSC1)CC2
InChIInChI=1S/C22H27F3N4O2S/c1-12(2)29-17-8-13(20(30)27-22(3)6-7-32-11-22)4-5-14(17)19(28-29)15-9-18(31-21(24)25)26-10-16(15)23/h9-10,12-13,21H,4-8,11H2,1-3H3,(H,27,30)
InChIKeyJAAMRDFMFZXGKO-UHFFFAOYSA-N
XLogP4.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of 3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 175471824) is 3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for 3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for 3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C)n1nc(-c2cc(OC(F)F)ncc2F)c2c1CC(C(=O)NC1(C)CCSC1)CC2.
What is the InChIKey of 3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is JAAMRDFMFZXGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2S/c1-12(2)29-17-8-13(20(30)27-22(3)6-7-32-11-22)4-5-14(17)19(28-29)15-9-18(31-21(24)25)26-10-16(15)23/h9-10,12-13,21H,4-8,11H2,1-3H3,(H,27,30).
What are the key properties of 3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 175471824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).