2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid

C16H13F3N2O5 — CID 164907366

IUPAC2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid
SMILESO=C(O)c1oc2ccc3cn(C[C@H]4COCCO4)nc3c2c1C(F)(F)F
InChIInChI=1S/C16H13F3N2O5/c17-16(18,19)12-11-10(26-14(12)15(22)23)2-1-8-5-21(20-13(8)11)6-9-7-24-3-4-25-9/h1-2,5,9H,3-4,6-7H2,(H,22,23)/t9-/m0/s1
InChIKeyPEHNVUXWJOXSIP-VIFPVBQESA-N
MW370.28 g/mol
LogP2.91
Rot. Bonds3

About 2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid

2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid (PubChem CID 164907366) has the molecular formula C16H13F3N2O5 and a molecular weight of 370.28 g/mol. Its IUPAC name is 2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid
PubChem CID164907366
Molecular FormulaC16H13F3N2O5
Molecular Weight370.28 g/mol
Exact Mass370.08
IUPAC Name2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid
SMILESO=C(O)c1oc2ccc3cn(C[C@H]4COCCO4)nc3c2c1C(F)(F)F
InChIInChI=1S/C16H13F3N2O5/c17-16(18,19)12-11-10(26-14(12)15(22)23)2-1-8-5-21(20-13(8)11)6-9-7-24-3-4-25-9/h1-2,5,9H,3-4,6-7H2,(H,22,23)/t9-/m0/s1
InChIKeyPEHNVUXWJOXSIP-VIFPVBQESA-N
XLogP2.91
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid with MolForge

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Related Compounds

2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide
CID 164907408
2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide
CID 164907416
2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(6-methoxy-2-pyridinyl)methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide
CID 164907401
2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide
CID 164907375
ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate
CID 164907417
4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid
CID 164907410
8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517584
2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517577
4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 176905630
N-[(5-cyclopropylpyrazin-2-yl)methyl]-2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 165146986
14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid
CID 171830382
3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791302

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid?
The IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid (CID 164907366) is 2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid?
The canonical SMILES for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid is O=C(O)c1oc2ccc3cn(C[C@H]4COCCO4)nc3c2c1C(F)(F)F.
What is the InChIKey of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid?
The InChIKey is PEHNVUXWJOXSIP-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13F3N2O5/c17-16(18,19)12-11-10(26-14(12)15(22)23)2-1-8-5-21(20-13(8)11)6-9-7-24-3-4-25-9/h1-2,5,9H,3-4,6-7H2,(H,22,23)/t9-/m0/s1.
What are the key properties of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid?
2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid has a molecular weight of 370.28 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylic acid is sourced from PubChem (CID 164907366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).