(2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide

C23H21F3N4O4 — CID 163279475

IUPAC(2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCOc1cc2cn(C34CC(NC(=O)[C@H]5C[C@@H](O)c6cc(C(F)(F)F)ccc6O5)(C3)C4)nc2cn1
InChIInChI=1S/C23H21F3N4O4/c1-33-19-4-12-8-30(29-15(12)7-27-19)22-9-21(10-22,11-22)28-20(32)18-6-16(31)14-5-13(23(24,25)26)2-3-17(14)34-18/h2-5,7-8,16,18,31H,6,9-11H2,1H3,(H,28,32)/t16-,18-,21?,22?/m1/s1
InChIKeyAJPDXBGUDXCODR-DLCLTQFKSA-N
MW474.44 g/mol
LogP3.09
Rot. Bonds4

About (2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 163279475) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID163279475
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name(2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCOc1cc2cn(C34CC(NC(=O)[C@H]5C[C@@H](O)c6cc(C(F)(F)F)ccc6O5)(C3)C4)nc2cn1
InChIInChI=1S/C23H21F3N4O4/c1-33-19-4-12-8-30(29-15(12)7-27-19)22-9-21(10-22,11-22)28-20(32)18-6-16(31)14-5-13(23(24,25)26)2-3-17(14)34-18/h2-5,7-8,16,18,31H,6,9-11H2,1H3,(H,28,32)/t16-,18-,21?,22?/m1/s1
InChIKeyAJPDXBGUDXCODR-DLCLTQFKSA-N
XLogP3.09
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Related Compounds

(2R,4R)-6-chloro-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279634
(2S,4R)-4-hydroxy-N-[3-[4-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279369
(2S,4S)-6-chloro-4-hydroxy-N-[3-[4-(2-methoxypyrimidin-5-yl)pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279476
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 170549290
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[(2R)-1-(trifluoromethoxy)propan-2-yl]oxypyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279480
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclopentyl]oxypyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279325
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[(3S)-3-(trifluoromethoxy)pyrrolidine-1-carbonyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279364
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279570
(2R,4R)-6-chloro-4-hydroxy-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254666
tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 155716970
(2R,4R)-6-chloro-N-[3-[4-[(3R)-3-(difluoromethoxy)pyrrolidine-1-carbonyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279310
(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 175728199

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide (CID 163279475) is (2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide is COc1cc2cn(C34CC(NC(=O)[C@H]5C[C@@H](O)c6cc(C(F)(F)F)ccc6O5)(C3)C4)nc2cn1.
What is the InChIKey of (2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is AJPDXBGUDXCODR-DLCLTQFKSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-33-19-4-12-8-30(29-15(12)7-27-19)22-9-21(10-22,11-22)28-20(32)18-6-16(31)14-5-13(23(24,25)26)2-3-17(14)34-18/h2-5,7-8,16,18,31H,6,9-11H2,1H3,(H,28,32)/t16-,18-,21?,22?/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-N-[3-(5-methoxypyrazolo[3,4-c]pyridin-2-yl)-1-bicyclo[1.1.1]pentanyl]-6-(trifluoromethyl)-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 163279475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).