(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C20H19F3N4O — CID 130423628

IUPAC(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCc1[nH]nc2ncc(C(=O)N3CC[C@@H](C)[C@H]3c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C20H19F3N4O/c1-11-7-8-27(17(11)13-3-5-15(6-4-13)20(21,22)23)19(28)14-9-16-12(2)25-26-18(16)24-10-14/h3-6,9-11,17H,7-8H2,1-2H3,(H,24,25,26)/t11-,17+/m1/s1
InChIKeySOCJIOVTFFDFPR-DIFFPNOSSA-N
MW388.39 g/mol
LogP4.51
Rot. Bonds2

About (3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 130423628) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is (3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID130423628
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCc1[nH]nc2ncc(C(=O)N3CC[C@@H](C)[C@H]3c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C20H19F3N4O/c1-11-7-8-27(17(11)13-3-5-15(6-4-13)20(21,22)23)19(28)14-9-16-12(2)25-26-18(16)24-10-14/h3-6,9-11,17H,7-8H2,1-2H3,(H,24,25,26)/t11-,17+/m1/s1
InChIKeySOCJIOVTFFDFPR-DIFFPNOSSA-N
XLogP4.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
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1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
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(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895726
5-[2-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
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N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
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(6S,15S)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
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7-(difluoromethyl)-3-[(2-ethyl-1H-imidazol-1-yl)carbonyl]-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 1289753
7-(difluoromethyl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 130423628) is (3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is Cc1[nH]nc2ncc(C(=O)N3CC[C@@H](C)[C@H]3c3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of (3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is SOCJIOVTFFDFPR-DIFFPNOSSA-N. The full InChI is InChI=1S/C20H19F3N4O/c1-11-7-8-27(17(11)13-3-5-15(6-4-13)20(21,22)23)19(28)14-9-16-12(2)25-26-18(16)24-10-14/h3-6,9-11,17H,7-8H2,1-2H3,(H,24,25,26)/t11-,17+/m1/s1.
What are the key properties of (3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 388.39 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S,3R)-3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 130423628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).