(6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide

C26H37FN4O5S — CID 167144834

IUPAC(6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCCOc1cc(-c2nn(C(C)C(C)(C)O)c3c2CC[C@@H](C(=O)NC2(C)CCS(=O)(=O)CC2)C3)c(F)cn1
InChIInChI=1S/C26H37FN4O5S/c1-6-36-22-14-19(20(27)15-28-22)23-18-8-7-17(13-21(18)31(30-23)16(2)25(3,4)33)24(32)29-26(5)9-11-37(34,35)12-10-26/h14-17,33H,6-13H2,1-5H3,(H,29,32)/t16?,17-/m1/s1
InChIKeyHQKSMWSJYUXLIW-ZYMOGRSISA-N
MW536.67 g/mol
LogP3.00
Rot. Bonds7

About (6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide

(6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 167144834) has the molecular formula C26H37FN4O5S and a molecular weight of 536.67 g/mol. Its IUPAC name is (6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID167144834
Molecular FormulaC26H37FN4O5S
Molecular Weight536.67 g/mol
Exact Mass536.25
IUPAC Name(6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCCOc1cc(-c2nn(C(C)C(C)(C)O)c3c2CC[C@@H](C(=O)NC2(C)CCS(=O)(=O)CC2)C3)c(F)cn1
InChIInChI=1S/C26H37FN4O5S/c1-6-36-22-14-19(20(27)15-28-22)23-18-8-7-17(13-21(18)31(30-23)16(2)25(3,4)33)24(32)29-26(5)9-11-37(34,35)12-10-26/h14-17,33H,6-13H2,1-5H3,(H,29,32)/t16?,17-/m1/s1
InChIKeyHQKSMWSJYUXLIW-ZYMOGRSISA-N
XLogP3.00
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-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-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 167144834) is (6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is CCOc1cc(-c2nn(C(C)C(C)(C)O)c3c2CC[C@@H](C(=O)NC2(C)CCS(=O)(=O)CC2)C3)c(F)cn1.
What is the InChIKey of (6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is HQKSMWSJYUXLIW-ZYMOGRSISA-N. The full InChI is InChI=1S/C26H37FN4O5S/c1-6-36-22-14-19(20(27)15-28-22)23-18-8-7-17(13-21(18)31(30-23)16(2)25(3,4)33)24(32)29-26(5)9-11-37(34,35)12-10-26/h14-17,33H,6-13H2,1-5H3,(H,29,32)/t16?,17-/m1/s1.
What are the key properties of (6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 536.67 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 167144834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).