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

C24H31F3N4O4S — CID 167144810

IUPAC(6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OCC(F)F)ncc2F)c2c1C[C@H](C(=O)NC1(C)CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C24H31F3N4O4S/c1-14(2)31-19-10-15(23(32)29-24(3)6-8-36(33,34)9-7-24)4-5-16(19)22(30-31)17-11-21(28-12-18(17)25)35-13-20(26)27/h11-12,14-15,20H,4-10,13H2,1-3H3,(H,29,32)/t15-/m1/s1
InChIKeyCCGXJNXTKKZFGT-OAHLLOKOSA-N
MW528.60 g/mol
LogP3.50
Rot. Bonds7

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

(6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 167144810) has the molecular formula C24H31F3N4O4S and a molecular weight of 528.60 g/mol. Its IUPAC name is (6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID167144810
Molecular FormulaC24H31F3N4O4S
Molecular Weight528.60 g/mol
Exact Mass528.20
IUPAC Name(6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OCC(F)F)ncc2F)c2c1C[C@H](C(=O)NC1(C)CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C24H31F3N4O4S/c1-14(2)31-19-10-15(23(32)29-24(3)6-8-36(33,34)9-7-24)4-5-16(19)22(30-31)17-11-21(28-12-18(17)25)35-13-20(26)27/h11-12,14-15,20H,4-10,13H2,1-3H3,(H,29,32)/t15-/m1/s1
InChIKeyCCGXJNXTKKZFGT-OAHLLOKOSA-N
XLogP3.50
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-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-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 167144810) is (6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C)n1nc(-c2cc(OCC(F)F)ncc2F)c2c1C[C@H](C(=O)NC1(C)CCS(=O)(=O)CC1)CC2.
What is the InChIKey of (6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is CCGXJNXTKKZFGT-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H31F3N4O4S/c1-14(2)31-19-10-15(23(32)29-24(3)6-8-36(33,34)9-7-24)4-5-16(19)22(30-31)17-11-21(28-12-18(17)25)35-13-20(26)27/h11-12,14-15,20H,4-10,13H2,1-3H3,(H,29,32)/t15-/m1/s1.
What are the key properties of (6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 167144810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).