(3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

C19H18FN5O3 — CID 137169235

IUPAC(3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
SMILESCOc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)c3cc[nH]c(=O)c23)ccc1F
InChIInChI=1S/C19H18FN5O3/c1-27-16-8-12(2-3-13(16)20)23-18-17-14(4-6-22-19(17)26)25(24-18)15-10-28-7-5-11(15)9-21/h2-4,6,8,11,15H,5,7,10H2,1H3,(H,22,26)(H,23,24)/t11-,15+/m1/s1
InChIKeyVCNURNCZJFPRHP-ABAIWWIYSA-N
MW383.38 g/mol
LogP2.72
Rot. Bonds4

About (3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

(3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (PubChem CID 137169235) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is (3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
PubChem CID137169235
Molecular FormulaC19H18FN5O3
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name(3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
SMILESCOc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)c3cc[nH]c(=O)c23)ccc1F
InChIInChI=1S/C19H18FN5O3/c1-27-16-8-12(2-3-13(16)20)23-18-17-14(4-6-22-19(17)26)25(24-18)15-10-28-7-5-11(15)9-21/h2-4,6,8,11,15H,5,7,10H2,1H3,(H,22,26)(H,23,24)/t11-,15+/m1/s1
InChIKeyVCNURNCZJFPRHP-ABAIWWIYSA-N
XLogP2.72
TPSA104.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 136639280
(3R)-3-(3-anilino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)oxane-4-carbonitrile
CID 137298327
(3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298354
(3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298368
(3R)-3-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298380
(3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298323
5-[[1-(4-cyanooxan-3-yl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-hydroxybenzamide
CID 136639020
(3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 136950511
(3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137091259
(3R)-3-[3-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298377
(3R,4S)-3-[3-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 136950512
(3R,4S)-3-[3-[4-(5,5-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137169233

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
The IUPAC name of (3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (CID 137169235) is (3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.
What is the SMILES notation for (3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
The canonical SMILES for (3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)c3cc[nH]c(=O)c23)ccc1F.
What is the InChIKey of (3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
The InChIKey is VCNURNCZJFPRHP-ABAIWWIYSA-N. The full InChI is InChI=1S/C19H18FN5O3/c1-27-16-8-12(2-3-13(16)20)23-18-17-14(4-6-22-19(17)26)25(24-18)15-10-28-7-5-11(15)9-21/h2-4,6,8,11,15H,5,7,10H2,1H3,(H,22,26)(H,23,24)/t11-,15+/m1/s1.
What are the key properties of (3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
(3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile has a molecular weight of 383.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 137169235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).