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

C22H27F3N4O4S — CID 164550862

IUPAC(6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OC(F)F)ncc2F)c2c1C[C@H](C(=O)N[C@@]1(C)CCS(=O)(=O)C1)CC2
InChIInChI=1S/C22H27F3N4O4S/c1-12(2)29-17-8-13(20(30)27-22(3)6-7-34(31,32)11-22)4-5-14(17)19(28-29)15-9-18(33-21(24)25)26-10-16(15)23/h9-10,12-13,21H,4-8,11H2,1-3H3,(H,27,30)/t13-,22+/m1/s1
InChIKeyOGLRIRMPYGKYBY-DMZKTXOQSA-N
MW500.54 g/mol
LogP3.06
Rot. Bonds6

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

(6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 164550862) has the molecular formula C22H27F3N4O4S and a molecular weight of 500.54 g/mol. Its IUPAC name is (6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID164550862
Molecular FormulaC22H27F3N4O4S
Molecular Weight500.54 g/mol
Exact Mass500.17
IUPAC Name(6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OC(F)F)ncc2F)c2c1C[C@H](C(=O)N[C@@]1(C)CCS(=O)(=O)C1)CC2
InChIInChI=1S/C22H27F3N4O4S/c1-12(2)29-17-8-13(20(30)27-22(3)6-7-34(31,32)11-22)4-5-14(17)19(28-29)15-9-18(33-21(24)25)26-10-16(15)23/h9-10,12-13,21H,4-8,11H2,1-3H3,(H,27,30)/t13-,22+/m1/s1
InChIKeyOGLRIRMPYGKYBY-DMZKTXOQSA-N
XLogP3.06
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 164550862) is (6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C)n1nc(-c2cc(OC(F)F)ncc2F)c2c1C[C@H](C(=O)N[C@@]1(C)CCS(=O)(=O)C1)CC2.
What is the InChIKey of (6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is OGLRIRMPYGKYBY-DMZKTXOQSA-N. The full InChI is InChI=1S/C22H27F3N4O4S/c1-12(2)29-17-8-13(20(30)27-22(3)6-7-34(31,32)11-22)4-5-14(17)19(28-29)15-9-18(33-21(24)25)26-10-16(15)23/h9-10,12-13,21H,4-8,11H2,1-3H3,(H,27,30)/t13-,22+/m1/s1.
What are the key properties of (6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 164550862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).