(3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

C25H27F3N6O2 — CID 137091260

IUPAC(3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
SMILESCC1(C)CC1NC(c1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
InChIInChI=1S/C25H27F3N6O2/c1-24(2)11-19(24)32-21(25(26,27)28)14-3-5-16(6-4-14)31-22-20-17(7-9-30-23(20)35)34(33-22)18-13-36-10-8-15(18)12-29/h3-7,9,15,18-19,21,32H,8,10-11,13H2,1-2H3,(H,30,35)(H,31,33)/t15-,18+,19?,21?/m1/s1
InChIKeyOYSWLGJAGIXJRC-RYJWRZKISA-N
MW500.53 g/mol
LogP4.56
Rot. Bonds6

About (3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

(3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (PubChem CID 137091260) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is (3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
PubChem CID137091260
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Name(3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
SMILESCC1(C)CC1NC(c1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
InChIInChI=1S/C25H27F3N6O2/c1-24(2)11-19(24)32-21(25(26,27)28)14-3-5-16(6-4-14)31-22-20-17(7-9-30-23(20)35)34(33-22)18-13-36-10-8-15(18)12-29/h3-7,9,15,18-19,21,32H,8,10-11,13H2,1-2H3,(H,30,35)(H,31,33)/t15-,18+,19?,21?/m1/s1
InChIKeyOYSWLGJAGIXJRC-RYJWRZKISA-N
XLogP4.56
TPSA107.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile with MolForge

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Related Compounds

(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)-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
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,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-anilino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)oxane-4-carbonitrile
CID 137298327
(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
(3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298337
(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,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137169235
(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)-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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
The IUPAC name of (3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (CID 137091260) is (3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.
What is the SMILES notation for (3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
The canonical SMILES for (3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is CC1(C)CC1NC(c1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F.
What is the InChIKey of (3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
The InChIKey is OYSWLGJAGIXJRC-RYJWRZKISA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-24(2)11-19(24)32-21(25(26,27)28)14-3-5-16(6-4-14)31-22-20-17(7-9-30-23(20)35)34(33-22)18-13-36-10-8-15(18)12-29/h3-7,9,15,18-19,21,32H,8,10-11,13H2,1-2H3,(H,30,35)(H,31,33)/t15-,18+,19?,21?/m1/s1.
What are the key properties of (3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
(3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile has a molecular weight of 500.53 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 137091260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).