6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid

C27H28F3N3O7 — CID 117077248

IUPAC6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC1CCCO1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O5.C2HF3O2/c1-30-20-5-7-23-17(10-20)9-18(14-32-23)25(29)28-22-6-4-16(19-12-26-27-13-19)11-24(22)33-15-21-3-2-8-31-21;3-2(4,5)1(6)7/h4-7,10-13,18,21H,2-3,8-9,14-15H2,1H3,(H,26,27)(H,28,29);(H,6,7)
InChIKeyYYTIEGFYADZYRX-UHFFFAOYSA-N
MW563.53 g/mol
LogP4.47
Rot. Bonds7

About 6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid

6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117077248) has the molecular formula C27H28F3N3O7 and a molecular weight of 563.53 g/mol. Its IUPAC name is 6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117077248
Molecular FormulaC27H28F3N3O7
Molecular Weight563.53 g/mol
Exact Mass563.19
IUPAC Name6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC1CCCO1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O5.C2HF3O2/c1-30-20-5-7-23-17(10-20)9-18(14-32-23)25(29)28-22-6-4-16(19-12-26-27-13-19)11-24(22)33-15-21-3-2-8-31-21;3-2(4,5)1(6)7/h4-7,10-13,18,21H,2-3,8-9,14-15H2,1H3,(H,26,27)(H,28,29);(H,6,7)
InChIKeyYYTIEGFYADZYRX-UHFFFAOYSA-N
XLogP4.47
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117077248) is 6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC1CCCO1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YYTIEGFYADZYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5.C2HF3O2/c1-30-20-5-7-23-17(10-20)9-18(14-32-23)25(29)28-22-6-4-16(19-12-26-27-13-19)11-24(22)33-15-21-3-2-8-31-21;3-2(4,5)1(6)7/h4-7,10-13,18,21H,2-3,8-9,14-15H2,1H3,(H,26,27)(H,28,29);(H,6,7).
What are the key properties of 6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).