2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one

C27H22F2N4O — CID 170001975

IUPAC2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one
SMILESCc1cc(Nc2ccc3c(c2)CN(c2cccc(Nc4ccc(F)c(C)c4F)c2)C3=O)ccn1
InChIInChI=1S/C27H22F2N4O/c1-16-12-21(10-11-30-16)31-20-6-7-23-18(13-20)15-33(27(23)34)22-5-3-4-19(14-22)32-25-9-8-24(28)17(2)26(25)29/h3-14,32H,15H2,1-2H3,(H,30,31)
InChIKeyHWPDSTNXHPXMFA-UHFFFAOYSA-N
MW456.50 g/mol
LogP6.62
Rot. Bonds5

About 2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one

2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one (PubChem CID 170001975) has the molecular formula C27H22F2N4O and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one
PubChem CID170001975
Molecular FormulaC27H22F2N4O
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one
SMILESCc1cc(Nc2ccc3c(c2)CN(c2cccc(Nc4ccc(F)c(C)c4F)c2)C3=O)ccn1
InChIInChI=1S/C27H22F2N4O/c1-16-12-21(10-11-30-16)31-20-6-7-23-18(13-20)15-33(27(23)34)22-5-3-4-19(14-22)32-25-9-8-24(28)17(2)26(25)29/h3-14,32H,15H2,1-2H3,(H,30,31)
InChIKeyHWPDSTNXHPXMFA-UHFFFAOYSA-N
XLogP6.62
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one with MolForge

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Related Compounds

2-(3-anilinophenyl)-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one
CID 170001971
5-amino-2-[3-(2,4-difluoro-3-methylanilino)phenyl]-3H-isoindol-1-one
CID 170228806
5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one
CID 157043031
5-(2,4-difluoroanilino)-2-phenyl-3H-isoindol-1-one
CID 11984574
5-[(3-ethyl-2-methylquinolin-4-yl)amino]-2-[3-(pyridin-4-ylamino)phenyl]-3H-isoindol-1-one
CID 170226130
5-(2-aminoanilino)-2-phenyl-3H-isoindol-1-one
CID 69390550
N-[[1-(3-anilinophenyl)triazol-4-yl]methyl]-2-methylpyridin-4-amine
CID 170210907
5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one
CID 167299989
2,4-dichloro-N-(1-oxo-2-phenyl-3H-isoindol-5-yl)benzamide
CID 142925205
4-[(2-methyl-4-pyridinyl)amino]benzamide
CID 90134463
5-chloro-2-[3-(2-hydroxyethyl)phenyl]-3H-isoindol-1-one
CID 139350554
5-(4-fluorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186193

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one?
The IUPAC name of 2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one (CID 170001975) is 2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one is Cc1cc(Nc2ccc3c(c2)CN(c2cccc(Nc4ccc(F)c(C)c4F)c2)C3=O)ccn1.
What is the InChIKey of 2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one?
The InChIKey is HWPDSTNXHPXMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O/c1-16-12-21(10-11-30-16)31-20-6-7-23-18(13-20)15-33(27(23)34)22-5-3-4-19(14-22)32-25-9-8-24(28)17(2)26(25)29/h3-14,32H,15H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one?
2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one has a molecular weight of 456.50 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluoro-3-methylanilino)phenyl]-5-[(2-methyl-4-pyridinyl)amino]-3H-isoindol-1-one is sourced from PubChem (CID 170001975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).