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

C25H25F3N4O4S — CID 164551104

IUPAC(6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESC[C@]1(NC(=O)[C@@H]2CCc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cn4)c3C2)CCS(=O)(=O)C1
InChIInChI=1S/C25H25F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)16-5-7-19-20(12-16)32(21-8-6-17(26)13-29-21)31-22(19)15-3-2-4-18(11-15)36-24(27)28/h2-4,6,8,11,13,16,24H,5,7,9-10,12,14H2,1H3,(H,30,33)/t16-,25+/m1/s1
InChIKeyIWCPIJURFKYVPA-CPJLOUKISA-N
MW534.56 g/mol
LogP3.47
Rot. Bonds6

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

(6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 164551104) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is (6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID164551104
Molecular FormulaC25H25F3N4O4S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC Name(6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESC[C@]1(NC(=O)[C@@H]2CCc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cn4)c3C2)CCS(=O)(=O)C1
InChIInChI=1S/C25H25F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)16-5-7-19-20(12-16)32(21-8-6-17(26)13-29-21)31-22(19)15-3-2-4-18(11-15)36-24(27)28/h2-4,6,8,11,13,16,24H,5,7,9-10,12,14H2,1H3,(H,30,33)/t16-,25+/m1/s1
InChIKeyIWCPIJURFKYVPA-CPJLOUKISA-N
XLogP3.47
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-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-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 164551104) is (6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide is C[C@]1(NC(=O)[C@@H]2CCc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cn4)c3C2)CCS(=O)(=O)C1.
What is the InChIKey of (6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is IWCPIJURFKYVPA-CPJLOUKISA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)16-5-7-19-20(12-16)32(21-8-6-17(26)13-29-21)31-22(19)15-3-2-4-18(11-15)36-24(27)28/h2-4,6,8,11,13,16,24H,5,7,9-10,12,14H2,1H3,(H,30,33)/t16-,25+/m1/s1.
What are the key properties of (6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 534.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-pyridinyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 164551104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).