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

C30H27F3N4O7 — CID 117077148

IUPACN-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1Oc1cccc(NC(C)=O)c1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26N4O5.C2HF3O2/c1-17(33)31-22-4-3-5-24(13-22)37-27-12-18(21-14-29-30-15-21)6-8-25(27)32-28(34)20-10-19-11-23(35-2)7-9-26(19)36-16-20;3-2(4,5)1(6)7/h3-9,11-15,20H,10,16H2,1-2H3,(H,29,30)(H,31,33)(H,32,34);(H,6,7)
InChIKeyZMWCPNDVOCAEDL-UHFFFAOYSA-N
MW612.56 g/mol
LogP5.66
Rot. Bonds7

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

N-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117077148) has the molecular formula C30H27F3N4O7 and a molecular weight of 612.56 g/mol. Its IUPAC name is N-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117077148
Molecular FormulaC30H27F3N4O7
Molecular Weight612.56 g/mol
Exact Mass612.18
IUPAC NameN-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1Oc1cccc(NC(C)=O)c1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26N4O5.C2HF3O2/c1-17(33)31-22-4-3-5-24(13-22)37-27-12-18(21-14-29-30-15-21)6-8-25(27)32-28(34)20-10-19-11-23(35-2)7-9-26(19)36-16-20;3-2(4,5)1(6)7/h3-9,11-15,20H,10,16H2,1-2H3,(H,29,30)(H,31,33)(H,32,34);(H,6,7)
InChIKeyZMWCPNDVOCAEDL-UHFFFAOYSA-N
XLogP5.66
TPSA151.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.56
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-[2-[3-(dimethylamino)phenoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566168
(3S)-6-methoxy-N-[4-(1H-pyrazol-4-yl)-2-pyridin-3-yloxyphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566182
N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075809
N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075293
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
(3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566310
4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid
CID 123423770
(3S)-6-methoxy-N-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566120
N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075723
(3R)-6-methoxy-N-[2-[(4-methoxyphenyl)methylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566108
6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117076566
6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 117075857

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117077148) is N-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1Oc1cccc(NC(C)=O)c1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZMWCPNDVOCAEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5.C2HF3O2/c1-17(33)31-22-4-3-5-24(13-22)37-27-12-18(21-14-29-30-15-21)6-8-25(27)32-28(34)20-10-19-11-23(35-2)7-9-26(19)36-16-20;3-2(4,5)1(6)7/h3-9,11-15,20H,10,16H2,1-2H3,(H,29,30)(H,31,33)(H,32,34);(H,6,7).
What are the key properties of N-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 612.56 g/mol, XLogP of 5.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).