N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide

C22H18F2N6O — CID 165084481

IUPACN-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide
SMILESCc1nn(C)cc1C1=NCc2ccc(NC(=O)c3c(F)cc4c(cnn4C)c3F)cc21
InChIInChI=1S/C22H18F2N6O/c1-11-16(10-29(2)28-11)21-14-6-13(5-4-12(14)8-25-21)27-22(31)19-17(23)7-18-15(20(19)24)9-26-30(18)3/h4-7,9-10H,8H2,1-3H3,(H,27,31)
InChIKeyVQTCVKMMKVUHEA-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.50
Rot. Bonds3

About N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide

N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide (PubChem CID 165084481) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide
PubChem CID165084481
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC NameN-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide
SMILESCc1nn(C)cc1C1=NCc2ccc(NC(=O)c3c(F)cc4c(cnn4C)c3F)cc21
InChIInChI=1S/C22H18F2N6O/c1-11-16(10-29(2)28-11)21-14-6-13(5-4-12(14)8-25-21)27-22(31)19-17(23)7-18-15(20(19)24)9-26-30(18)3/h4-7,9-10H,8H2,1-3H3,(H,27,31)
InChIKeyVQTCVKMMKVUHEA-UHFFFAOYSA-N
XLogP3.50
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-difluoro-1-methyl-N-[3-(3-methyl-1,2-oxazol-4-yl)-1H-isoindol-5-yl]indazole-5-carboxamide
CID 165109745
4,6-difluoro-N-[3-(2-fluorophenyl)-1H-isoindol-5-yl]-1-methylindazole-5-carboxamide
CID 164950841
4,6-difluoro-N-[3-(2-hydroxyphenyl)-1H-isoindol-5-yl]-1-methylindazole-5-carboxamide
CID 164949063
4,6-difluoro-1-methyl-N-[3-(1,2-oxazol-5-yl)-1H-isoindol-5-yl]indazole-5-carboxamide
CID 164975000
4,6-difluoro-1-methyl-N-(3-pyridin-3-yl-1H-isoindol-5-yl)indazole-5-carboxamide
CID 165029629
N-[3-(furan-3-yl)-1H-isoindol-5-yl]-1,4,6-trimethylindazole-5-carboxamide
CID 164984999
N-[3-[4-(dimethylamino)phenyl]-1H-indazol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide
CID 155134830
N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide
CID 155134203
4,6-difluoro-1-methyl-N-(3-pyridin-2-yl-1H-indazol-5-yl)indazole-5-carboxamide
CID 155128869
N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen
CID 155698798
3-cyano-2,6-difluoro-N-[3-(furan-3-yl)-1H-isoindol-5-yl]benzamide
CID 167625204
4,6-difluoro-N-[3-(3-methoxyphenyl)-1H-indazol-5-yl]-1-methylindazole-5-carboxamide
CID 155134820

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide?
The IUPAC name of N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide (CID 165084481) is N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide.
What is the SMILES notation for N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide?
The canonical SMILES for N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide is Cc1nn(C)cc1C1=NCc2ccc(NC(=O)c3c(F)cc4c(cnn4C)c3F)cc21.
What is the InChIKey of N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide?
The InChIKey is VQTCVKMMKVUHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O/c1-11-16(10-29(2)28-11)21-14-6-13(5-4-12(14)8-25-21)27-22(31)19-17(23)7-18-15(20(19)24)9-26-30(18)3/h4-7,9-10H,8H2,1-3H3,(H,27,31).
What are the key properties of N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide?
N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide has a molecular weight of 420.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide is sourced from PubChem (CID 165084481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).