4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide

C28H28F2N6O2 — CID 175787067

IUPAC4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)C(c2cnn(C)c2C(N)=O)[C@@H]2CCCc3c(F)cc(F)cc32)cc1
InChIInChI=1S/C28H28F2N6O2/c1-14-24(15(2)35-34-14)16-7-9-18(10-8-16)33-28(38)25(22-13-32-36(3)26(22)27(31)37)20-6-4-5-19-21(20)11-17(29)12-23(19)30/h7-13,20,25H,4-6H2,1-3H3,(H2,31,37)(H,33,38)(H,34,35)/t20-,25?/m1/s1
InChIKeyYZFIJNLJONZKMG-VGOKPJQXSA-N
MW518.57 g/mol
LogP4.65
Rot. Bonds6

About 4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide

4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 175787067) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide
PubChem CID175787067
Molecular FormulaC28H28F2N6O2
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Name4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)C(c2cnn(C)c2C(N)=O)[C@@H]2CCCc3c(F)cc(F)cc32)cc1
InChIInChI=1S/C28H28F2N6O2/c1-14-24(15(2)35-34-14)16-7-9-18(10-8-16)33-28(38)25(22-13-32-36(3)26(22)27(31)37)20-6-4-5-19-21(20)11-17(29)12-23(19)30/h7-13,20,25H,4-6H2,1-3H3,(H2,31,37)(H,33,38)(H,34,35)/t20-,25?/m1/s1
InChIKeyYZFIJNLJONZKMG-VGOKPJQXSA-N
XLogP4.65
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(2,2-dimethylcyclopropyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 156779419
N-[(2S)-3-cyclobutyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxobutan-2-yl]-2-methylpyrazole-3-carboxamide
CID 156779265
N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
CID 155101328
N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 155690944
N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 156779252
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-cyclopropylpyrazole-3-carboxamide
CID 156779285
N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide
CID 155114465
2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride
CID 154944164
3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(1H-imidazol-2-yl)propanamide
CID 166903535
N-[1-cyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxo-1-phenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 154944185
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-N-(2-hydroxypropan-2-yl)-2-oxopyrrolidine-1-carboxamide
CID 156904251
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]pyrazolo[1,5-b]pyridazine-3-carboxamide
CID 156779480

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide (CID 175787067) is 4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)C(c2cnn(C)c2C(N)=O)[C@@H]2CCCc3c(F)cc(F)cc32)cc1.
What is the InChIKey of 4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is YZFIJNLJONZKMG-VGOKPJQXSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c1-14-24(15(2)35-34-14)16-7-9-18(10-8-16)33-28(38)25(22-13-32-36(3)26(22)27(31)37)20-6-4-5-19-21(20)11-17(29)12-23(19)30/h7-13,20,25H,4-6H2,1-3H3,(H2,31,37)(H,33,38)(H,34,35)/t20-,25?/m1/s1.
What are the key properties of 4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide?
4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 175787067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).