2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide

C21H18F3N5O4 — CID 164907408

IUPAC2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide
SMILESO=C(NCc1ncccn1)c1oc2ccc3cn(C[C@H]4COCCO4)nc3c2c1C(F)(F)F
InChIInChI=1S/C21H18F3N5O4/c22-21(23,24)17-16-14(33-19(17)20(30)27-8-15-25-4-1-5-26-15)3-2-12-9-29(28-18(12)16)10-13-11-31-6-7-32-13/h1-5,9,13H,6-8,10-11H2,(H,27,30)/t13-/m0/s1
InChIKeyKLFZOXUPUAIBDW-ZDUSSCGKSA-N
MW461.40 g/mol
LogP2.94
Rot. Bonds5

About 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide

2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide (PubChem CID 164907408) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide
PubChem CID164907408
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide
SMILESO=C(NCc1ncccn1)c1oc2ccc3cn(C[C@H]4COCCO4)nc3c2c1C(F)(F)F
InChIInChI=1S/C21H18F3N5O4/c22-21(23,24)17-16-14(33-19(17)20(30)27-8-15-25-4-1-5-26-15)3-2-12-9-29(28-18(12)16)10-13-11-31-6-7-32-13/h1-5,9,13H,6-8,10-11H2,(H,27,30)/t13-/m0/s1
InChIKeyKLFZOXUPUAIBDW-ZDUSSCGKSA-N
XLogP2.94
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide?
The IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide (CID 164907408) is 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide.
What is the SMILES notation for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide?
The canonical SMILES for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide is O=C(NCc1ncccn1)c1oc2ccc3cn(C[C@H]4COCCO4)nc3c2c1C(F)(F)F.
What is the InChIKey of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide?
The InChIKey is KLFZOXUPUAIBDW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18F3N5O4/c22-21(23,24)17-16-14(33-19(17)20(30)27-8-15-25-4-1-5-26-15)3-2-12-9-29(28-18(12)16)10-13-11-31-6-7-32-13/h1-5,9,13H,6-8,10-11H2,(H,27,30)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide?
2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide has a molecular weight of 461.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-(pyrimidin-2-ylmethyl)-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxamide is sourced from PubChem (CID 164907408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).