ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate

C27H30F3N5O5 — CID 136950567

IUPACethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(O)(c1ccc(Nc2nn([C@]3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
InChIInChI=1S/C27H30F3N5O5/c1-4-40-23(37)24(2,3)26(38,27(28,29)30)17-6-8-18(9-7-17)33-21-20-19(10-14-32-22(20)36)35(34-21)25(12-13-31)11-5-15-39-16-25/h6-10,14,38H,4-5,11-12,15-16H2,1-3H3,(H,32,36)(H,33,34)/t25-,26?/m0/s1
InChIKeyVJVORXZALOVSQP-PMCHYTPCSA-N
MW561.56 g/mol
LogP4.23
Rot. Bonds8

About ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate

ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate (PubChem CID 136950567) has the molecular formula C27H30F3N5O5 and a molecular weight of 561.56 g/mol. Its IUPAC name is ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
PubChem CID136950567
Molecular FormulaC27H30F3N5O5
Molecular Weight561.56 g/mol
Exact Mass561.22
IUPAC Nameethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(O)(c1ccc(Nc2nn([C@]3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
InChIInChI=1S/C27H30F3N5O5/c1-4-40-23(37)24(2,3)26(38,27(28,29)30)17-6-8-18(9-7-17)33-21-20-19(10-14-32-22(20)36)35(34-21)25(12-13-31)11-5-15-39-16-25/h6-10,14,38H,4-5,11-12,15-16H2,1-3H3,(H,32,36)(H,33,34)/t25-,26?/m0/s1
InChIKeyVJVORXZALOVSQP-PMCHYTPCSA-N
XLogP4.23
TPSA142.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.56
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate
CID 136950650
2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 137169287
2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 137169286
ethyl 3-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
CID 136950756
2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 136950630
2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 137169280
4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 137169376
2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile
CID 136950612
2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 136950578
2-[1-[3-(4-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 137288663
tert-butyl 5-(cyanomethyl)-5-[4-oxo-3-[4-[2-(propan-2-ylamino)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 136639379
2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile
CID 136950660

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate?
The IUPAC name of ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate (CID 136950567) is ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)C(O)(c1ccc(Nc2nn([C@]3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate?
The InChIKey is VJVORXZALOVSQP-PMCHYTPCSA-N. The full InChI is InChI=1S/C27H30F3N5O5/c1-4-40-23(37)24(2,3)26(38,27(28,29)30)17-6-8-18(9-7-17)33-21-20-19(10-14-32-22(20)36)35(34-21)25(12-13-31)11-5-15-39-16-25/h6-10,14,38H,4-5,11-12,15-16H2,1-3H3,(H,32,36)(H,33,34)/t25-,26?/m0/s1.
What are the key properties of ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate?
ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate has a molecular weight of 561.56 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate is sourced from PubChem (CID 136950567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).