3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)

C32H37F6N5O8 — CID 117076592

IUPAC3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CNC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O4.2C2HF3O2/c1-18(2)14-29-27(34)20-6-8-25-21(11-20)12-22(17-37-25)28(35)32-24-7-5-19(23-15-30-31-16-23)13-26(24)36-10-9-33(3)4;2*3-2(4,5)1(6)7/h5-8,11,13,15-16,18,22H,9-10,12,14,17H2,1-4H3,(H,29,34)(H,30,31)(H,32,35);2*(H,6,7)
InChIKeyJDPSHIPAAXERKA-UHFFFAOYSA-N
MW733.66 g/mol
LogP4.86
Rot. Bonds10

About 3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)

3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076592) has the molecular formula C32H37F6N5O8 and a molecular weight of 733.66 g/mol. Its IUPAC name is 3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076592
Molecular FormulaC32H37F6N5O8
Molecular Weight733.66 g/mol
Exact Mass733.25
IUPAC Name3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CNC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O4.2C2HF3O2/c1-18(2)14-29-27(34)20-6-8-25-21(11-20)12-22(17-37-25)28(35)32-24-7-5-19(23-15-30-31-16-23)13-26(24)36-10-9-33(3)4;2*3-2(4,5)1(6)7/h5-8,11,13,15-16,18,22H,9-10,12,14,17H2,1-4H3,(H,29,34)(H,30,31)(H,32,35);2*(H,6,7)
InChIKeyJDPSHIPAAXERKA-UHFFFAOYSA-N
XLogP4.86
TPSA183.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.66
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117076592) is 3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)CNC(=O)c1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JDPSHIPAAXERKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4.2C2HF3O2/c1-18(2)14-29-27(34)20-6-8-25-21(11-20)12-22(17-37-25)28(35)32-24-7-5-19(23-15-30-31-16-23)13-26(24)36-10-9-33(3)4;2*3-2(4,5)1(6)7/h5-8,11,13,15-16,18,22H,9-10,12,14,17H2,1-4H3,(H,29,34)(H,30,31)(H,32,35);2*(H,6,7).
What are the key properties of 3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 733.66 g/mol, XLogP of 4.86, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).