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

C25H27F2N5O3 — CID 58310833

IUPAC3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide
SMILESCN(C)CCN(C)C(=O)c1ccc2c(c1)CC(C(=O)Nc1cc(F)c(-c3cn[nH]c3)c(F)c1)CO2
InChIInChI=1S/C25H27F2N5O3/c1-31(2)6-7-32(3)25(34)15-4-5-22-16(8-15)9-17(14-35-22)24(33)30-19-10-20(26)23(21(27)11-19)18-12-28-29-13-18/h4-5,8,10-13,17H,6-7,9,14H2,1-3H3,(H,28,29)(H,30,33)
InChIKeyZZDUDQPGNHPJIV-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.18
Rot. Bonds7

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

3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide (PubChem CID 58310833) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is 3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide.

Molecular Properties

Compound Name3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide
PubChem CID58310833
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide
SMILESCN(C)CCN(C)C(=O)c1ccc2c(c1)CC(C(=O)Nc1cc(F)c(-c3cn[nH]c3)c(F)c1)CO2
InChIInChI=1S/C25H27F2N5O3/c1-31(2)6-7-32(3)25(34)15-4-5-22-16(8-15)9-17(14-35-22)24(33)30-19-10-20(26)23(21(27)11-19)18-12-28-29-13-18/h4-5,8,10-13,17H,6-7,9,14H2,1-3H3,(H,28,29)(H,30,33)
InChIKeyZZDUDQPGNHPJIV-UHFFFAOYSA-N
XLogP3.18
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide?
The IUPAC name of 3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide (CID 58310833) is 3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide.
What is the SMILES notation for 3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide?
The canonical SMILES for 3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide is CN(C)CCN(C)C(=O)c1ccc2c(c1)CC(C(=O)Nc1cc(F)c(-c3cn[nH]c3)c(F)c1)CO2.
What is the InChIKey of 3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide?
The InChIKey is ZZDUDQPGNHPJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-31(2)6-7-32(3)25(34)15-4-5-22-16(8-15)9-17(14-35-22)24(33)30-19-10-20(26)23(21(27)11-19)18-12-28-29-13-18/h4-5,8,10-13,17H,6-7,9,14H2,1-3H3,(H,28,29)(H,30,33).
What are the key properties of 3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide?
3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide has a molecular weight of 483.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-N-[2-(dimethylamino)ethyl]-6-N-methyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide is sourced from PubChem (CID 58310833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).