6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)

C30H33F6N5O7 — CID 117075729

IUPAC6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1[nH]ncc1-c1ccc(NC(=O)C2COc3ccc(C(=O)N(C)CCN(C)C)cc3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N5O3.2C2HF3O2/c1-17-23(15-27-29-17)18-5-8-22(9-6-18)28-25(32)21-14-20-13-19(7-10-24(20)34-16-21)26(33)31(4)12-11-30(2)3;2*3-2(4,5)1(6)7/h5-10,13,15,21H,11-12,14,16H2,1-4H3,(H,27,29)(H,28,32);2*(H,6,7)
InChIKeyAJOBIXFLNIZGIK-UHFFFAOYSA-N
MW689.61 g/mol
LogP4.48
Rot. Bonds7

About 6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)

6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075729) has the molecular formula C30H33F6N5O7 and a molecular weight of 689.61 g/mol. Its IUPAC name is 6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117075729
Molecular FormulaC30H33F6N5O7
Molecular Weight689.61 g/mol
Exact Mass689.23
IUPAC Name6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1[nH]ncc1-c1ccc(NC(=O)C2COc3ccc(C(=O)N(C)CCN(C)C)cc3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N5O3.2C2HF3O2/c1-17-23(15-27-29-17)18-5-8-22(9-6-18)28-25(32)21-14-20-13-19(7-10-24(20)34-16-21)26(33)31(4)12-11-30(2)3;2*3-2(4,5)1(6)7/h5-10,13,15,21H,11-12,14,16H2,1-4H3,(H,27,29)(H,28,32);2*(H,6,7)
InChIKeyAJOBIXFLNIZGIK-UHFFFAOYSA-N
XLogP4.48
TPSA165.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.61
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-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 6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117075729) is 6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1[nH]ncc1-c1ccc(NC(=O)C2COc3ccc(C(=O)N(C)CCN(C)C)cc3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AJOBIXFLNIZGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3.2C2HF3O2/c1-17-23(15-27-29-17)18-5-8-22(9-6-18)28-25(32)21-14-20-13-19(7-10-24(20)34-16-21)26(33)31(4)12-11-30(2)3;2*3-2(4,5)1(6)7/h5-10,13,15,21H,11-12,14,16H2,1-4H3,(H,27,29)(H,28,32);2*(H,6,7).
What are the key properties of 6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)?
6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 689.61 g/mol, XLogP of 4.48, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).