(3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C25H24F6N4O6 — CID 117075305

IUPAC(3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1CNC[C@@H]1c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O2.2C2HF3O2/c1-27-20-9-15(16-10-23-24-11-16)7-8-19(20)25-21(26)18-13-22-12-17(18)14-5-3-2-4-6-14;2*3-2(4,5)1(6)7/h2-11,17-18,22H,12-13H2,1H3,(H,23,24)(H,25,26);2*(H,6,7)/t17-,18+;;/m1../s1
InChIKeyYESAADYSMZBIKY-WCRQIBMVSA-N
MW590.48 g/mol
LogP4.29
Rot. Bonds5

About (3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075305) has the molecular formula C25H24F6N4O6 and a molecular weight of 590.48 g/mol. Its IUPAC name is (3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117075305
Molecular FormulaC25H24F6N4O6
Molecular Weight590.48 g/mol
Exact Mass590.16
IUPAC Name(3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1CNC[C@@H]1c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O2.2C2HF3O2/c1-27-20-9-15(16-10-23-24-11-16)7-8-19(20)25-21(26)18-13-22-12-17(18)14-5-3-2-4-6-14;2*3-2(4,5)1(6)7/h2-11,17-18,22H,12-13H2,1H3,(H,23,24)(H,25,26);2*(H,6,7)/t17-,18+;;/m1../s1
InChIKeyYESAADYSMZBIKY-WCRQIBMVSA-N
XLogP4.29
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.48
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-(4-phenylpyrrolidin-3-yl)ethanone
CID 58142688
N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075293
N-[2-methoxy-4-[3-methoxy-4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 3698096
1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid
CID 117077804
1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 117077211
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
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-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077148
2-methoxy-4-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
CID 117075346
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117075976
(3R)-6-methoxy-N-[2-(1-methylpiperidin-4-yl)oxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117077638
(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117076481

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117075305) is (3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1CNC[C@@H]1c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YESAADYSMZBIKY-WCRQIBMVSA-N. The full InChI is InChI=1S/C21H22N4O2.2C2HF3O2/c1-27-20-9-15(16-10-23-24-11-16)7-8-19(20)25-21(26)18-13-22-12-17(18)14-5-3-2-4-6-14;2*3-2(4,5)1(6)7/h2-11,17-18,22H,12-13H2,1H3,(H,23,24)(H,25,26);2*(H,6,7)/t17-,18+;;/m1../s1.
What are the key properties of (3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 590.48 g/mol, XLogP of 4.29, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-4-phenylpyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).