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

C25H35FN4O5S — CID 164550884

IUPAC(6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCCOc1cc(-c2nn(C(C)C(C)(C)O)c3c2CC[C@@H](C(=O)N[C@@]2(C)CCS(=O)(=O)C2)C3)c(F)cn1
InChIInChI=1S/C25H35FN4O5S/c1-6-35-21-12-18(19(26)13-27-21)22-17-8-7-16(11-20(17)30(29-22)15(2)24(3,4)32)23(31)28-25(5)9-10-36(33,34)14-25/h12-13,15-16,32H,6-11,14H2,1-5H3,(H,28,31)/t15?,16-,25+/m1/s1
InChIKeyBSRGUSKDRTXNEE-SWWCIEESSA-N
MW522.64 g/mol
LogP2.61
Rot. Bonds7

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

(6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 164550884) has the molecular formula C25H35FN4O5S and a molecular weight of 522.64 g/mol. Its IUPAC name is (6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID164550884
Molecular FormulaC25H35FN4O5S
Molecular Weight522.64 g/mol
Exact Mass522.23
IUPAC Name(6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCCOc1cc(-c2nn(C(C)C(C)(C)O)c3c2CC[C@@H](C(=O)N[C@@]2(C)CCS(=O)(=O)C2)C3)c(F)cn1
InChIInChI=1S/C25H35FN4O5S/c1-6-35-21-12-18(19(26)13-27-21)22-17-8-7-16(11-20(17)30(29-22)15(2)24(3,4)32)23(31)28-25(5)9-10-36(33,34)14-25/h12-13,15-16,32H,6-11,14H2,1-5H3,(H,28,31)/t15?,16-,25+/m1/s1
InChIKeyBSRGUSKDRTXNEE-SWWCIEESSA-N
XLogP2.61
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 52.61
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-[(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-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 164550884) is (6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-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-[(3S)-3-methyl-1,1-dioxothiolan-3-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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide is CCOc1cc(-c2nn(C(C)C(C)(C)O)c3c2CC[C@@H](C(=O)N[C@@]2(C)CCS(=O)(=O)C2)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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is BSRGUSKDRTXNEE-SWWCIEESSA-N. The full InChI is InChI=1S/C25H35FN4O5S/c1-6-35-21-12-18(19(26)13-27-21)22-17-8-7-16(11-20(17)30(29-22)15(2)24(3,4)32)23(31)28-25(5)9-10-36(33,34)14-25/h12-13,15-16,32H,6-11,14H2,1-5H3,(H,28,31)/t15?,16-,25+/m1/s1.
What are the key properties of (6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(3-hydroxy-3-methylbutan-2-yl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 522.64 g/mol, XLogP of 2.61, 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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 164550884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).