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

C24H31F3N4O3S — CID 169222695

IUPAC(6R)-3-[2-(1,1-difluoroethyl)-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(C(C)(F)F)ncc2F)c2c1C[C@H](C(=O)NC1(C)CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C24H31F3N4O3S/c1-14(2)31-19-11-15(22(32)29-23(3)7-9-35(33,34)10-8-23)5-6-16(19)21(30-31)17-12-20(24(4,26)27)28-13-18(17)25/h12-15H,5-11H2,1-4H3,(H,29,32)/t15-/m1/s1
InChIKeyRMXFYQFUJHNTIR-OAHLLOKOSA-N
MW512.60 g/mol
LogP3.97
Rot. Bonds5

About (6R)-3-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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 169222695) has the molecular formula C24H31F3N4O3S and a molecular weight of 512.60 g/mol. Its IUPAC name is (6R)-3-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID169222695
Molecular FormulaC24H31F3N4O3S
Molecular Weight512.60 g/mol
Exact Mass512.21
IUPAC Name(6R)-3-[2-(1,1-difluoroethyl)-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(C(C)(F)F)ncc2F)c2c1C[C@H](C(=O)NC1(C)CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C24H31F3N4O3S/c1-14(2)31-19-11-15(22(32)29-23(3)7-9-35(33,34)10-8-23)5-6-16(19)21(30-31)17-12-20(24(4,26)27)28-13-18(17)25/h12-15H,5-11H2,1-4H3,(H,29,32)/t15-/m1/s1
InChIKeyRMXFYQFUJHNTIR-OAHLLOKOSA-N
XLogP3.97
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-3-[2-(1,1-difluoroethyl)-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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Related Compounds

US11104690, Example 134-A
CID 162678354
US11104690, Example 153-A
CID 162678370
US11104690, Example 154-A
CID 162678371
US11104690, Example 159-A
CID 162678376
1-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(pyridin-3-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 17599518
US20240140938, Example 20
CID 169222683
US20240140938, Example 102
CID 169222690
5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71204462
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71598716
5-[2-[1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 78035752
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 78127472
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 89350658

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 169222695) is (6R)-3-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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(C(C)(F)F)ncc2F)c2c1C[C@H](C(=O)NC1(C)CCS(=O)(=O)CC1)CC2.
What is the InChIKey of (6R)-3-[2-(1,1-difluoroethyl)-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 RMXFYQFUJHNTIR-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H31F3N4O3S/c1-14(2)31-19-11-15(22(32)29-23(3)7-9-35(33,34)10-8-23)5-6-16(19)21(30-31)17-12-20(24(4,26)27)28-13-18(17)25/h12-15H,5-11H2,1-4H3,(H,29,32)/t15-/m1/s1.
What are the key properties of (6R)-3-[2-(1,1-difluoroethyl)-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-(1,1-difluoroethyl)-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 512.60 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[2-(1,1-difluoroethyl)-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 169222695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).