N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide

C27H21F2N3O2 — CID 58117403

IUPACN-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide
SMILESCC1=C(C(=O)Nc2cnn(Cc3ccc(F)c(F)c3)c2)C=C(C2=Cc3ccccc3C2)C(=O)C1
InChIInChI=1S/C27H21F2N3O2/c1-16-8-26(33)23(20-10-18-4-2-3-5-19(18)11-20)12-22(16)27(34)31-21-13-30-32(15-21)14-17-6-7-24(28)25(29)9-17/h2-7,9-10,12-13,15H,8,11,14H2,1H3,(H,31,34)
InChIKeyTWGOASZHNCPQIK-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.00
Rot. Bonds5

About N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide (PubChem CID 58117403) has the molecular formula C27H21F2N3O2 and a molecular weight of 457.48 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide
PubChem CID58117403
Molecular FormulaC27H21F2N3O2
Molecular Weight457.48 g/mol
Exact Mass457.16
IUPAC NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide
SMILESCC1=C(C(=O)Nc2cnn(Cc3ccc(F)c(F)c3)c2)C=C(C2=Cc3ccccc3C2)C(=O)C1
InChIInChI=1S/C27H21F2N3O2/c1-16-8-26(33)23(20-10-18-4-2-3-5-19(18)11-20)12-22(16)27(34)31-21-13-30-32(15-21)14-17-6-7-24(28)25(29)9-17/h2-7,9-10,12-13,15H,8,11,14H2,1H3,(H,31,34)
InChIKeyTWGOASZHNCPQIK-UHFFFAOYSA-N
XLogP5.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide (CID 58117403) is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide is CC1=C(C(=O)Nc2cnn(Cc3ccc(F)c(F)c3)c2)C=C(C2=Cc3ccccc3C2)C(=O)C1.
What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide?
The InChIKey is TWGOASZHNCPQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O2/c1-16-8-26(33)23(20-10-18-4-2-3-5-19(18)11-20)12-22(16)27(34)31-21-13-30-32(15-21)14-17-6-7-24(28)25(29)9-17/h2-7,9-10,12-13,15H,8,11,14H2,1H3,(H,31,34).
What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide?
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-(1H-inden-2-yl)-2-methyl-4-oxocyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 58117403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).