N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide

C24H21F4N5O5 — CID 170263173

IUPACN-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide
SMILESCC(O)c1cc(C(=O)N[C@H]2C[C@]3(C)O[C@@]2(C)[C@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4F)C(=O)C23)n[nH]1
InChIInChI=1S/C24H21F4N5O5/c1-9(34)11-6-12(32-31-11)19(35)30-14-7-22(2)16-17(23(14,3)38-22)21(37)33(20(16)36)13-5-4-10(8-29)15(18(13)25)24(26,27)28/h4-6,9,14,16-17,34H,7H2,1-3H3,(H,30,35)(H,31,32)/t9?,14-,16?,17+,22-,23+/m0/s1
InChIKeyVXKNDVNHENFCBF-IHANBLGDSA-N
MW535.45 g/mol
LogP2.35
Rot. Bonds4

About N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide

N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide (PubChem CID 170263173) has the molecular formula C24H21F4N5O5 and a molecular weight of 535.45 g/mol. Its IUPAC name is N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide
PubChem CID170263173
Molecular FormulaC24H21F4N5O5
Molecular Weight535.45 g/mol
Exact Mass535.15
IUPAC NameN-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide
SMILESCC(O)c1cc(C(=O)N[C@H]2C[C@]3(C)O[C@@]2(C)[C@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4F)C(=O)C23)n[nH]1
InChIInChI=1S/C24H21F4N5O5/c1-9(34)11-6-12(32-31-11)19(35)30-14-7-22(2)16-17(23(14,3)38-22)21(37)33(20(16)36)13-5-4-10(8-29)15(18(13)25)24(26,27)28/h4-6,9,14,16-17,34H,7H2,1-3H3,(H,30,35)(H,31,32)/t9?,14-,16?,17+,22-,23+/m0/s1
InChIKeyVXKNDVNHENFCBF-IHANBLGDSA-N
XLogP2.35
TPSA148.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide with MolForge

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Related Compounds

2-(trimethyl-λ4-sulfanyl)ethyl N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate
CID 170263165
[(3aR,4R,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamic acid
CID 170157685
4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
CID 170262492
N-[(3aS,4S,5S,7S,7aR)-4,7-dimethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-3-acetyl-1H-pyrazole-5-carboxamide
CID 170262433
N-[(3aR,5R,7aS)-2-[4-cyano-3-(fluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-2-methylpropanamide
CID 71020736
ethyl N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate
CID 10310509
propyl N-[(3aS,4R,5S,7R,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate
CID 70917398
(3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid
CID 70917585
4-[(3aS,4S,5S,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68541011
4-[(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394951
N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-4-fluoro-N-(4-fluorobenzoyl)benzamide
CID 58745867
2-methoxyethoxymethyl (3aS,4S,7S,7aR)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindole-5-carboxylate
CID 156861358

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide (CID 170263173) is N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide is CC(O)c1cc(C(=O)N[C@H]2C[C@]3(C)O[C@@]2(C)[C@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4F)C(=O)C23)n[nH]1.
What is the InChIKey of N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is VXKNDVNHENFCBF-IHANBLGDSA-N. The full InChI is InChI=1S/C24H21F4N5O5/c1-9(34)11-6-12(32-31-11)19(35)30-14-7-22(2)16-17(23(14,3)38-22)21(37)33(20(16)36)13-5-4-10(8-29)15(18(13)25)24(26,27)28/h4-6,9,14,16-17,34H,7H2,1-3H3,(H,30,35)(H,31,32)/t9?,14-,16?,17+,22-,23+/m0/s1.
What are the key properties of N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide?
N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 535.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,5S,7S)-2-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 170263173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).