6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide

C20H18FN3O3 — CID 44571682

IUPAC6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cc(NC(=O)C2COc3ccc(F)cc3C2)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H18FN3O3/c1-26-19-8-16(3-4-17(19)14-9-22-23-10-14)24-20(25)13-6-12-7-15(21)2-5-18(12)27-11-13/h2-5,7-10,13H,6,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyQJAQLNKXPMIWDB-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.41
Rot. Bonds4

About 6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide

6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 44571682) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID44571682
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cc(NC(=O)C2COc3ccc(F)cc3C2)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H18FN3O3/c1-26-19-8-16(3-4-17(19)14-9-22-23-10-14)24-20(25)13-6-12-7-15(21)2-5-18(12)27-11-13/h2-5,7-10,13H,6,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyQJAQLNKXPMIWDB-UHFFFAOYSA-N
XLogP3.41
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of 6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 44571682) is 6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for 6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is COc1cc(NC(=O)C2COc3ccc(F)cc3C2)ccc1-c1cn[nH]c1.
What is the InChIKey of 6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is QJAQLNKXPMIWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-26-19-8-16(3-4-17(19)14-9-22-23-10-14)24-20(25)13-6-12-7-15(21)2-5-18(12)27-11-13/h2-5,7-10,13H,6,11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 367.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 44571682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).