(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

C22H21ClN4O4 — CID 163279634

About (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

(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 (PubChem CID 163279634) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163279634
• Molecular Formula: C22H21ClN4O4
• Molecular Weight: 440.89 g/mol
• Exact Mass: 440.13
• IUPAC Name: (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
• SMILES: COc1cc2cn(C34CC(NC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)nc2cn1
• InChI: InChI=1S/C22H21ClN4O4/c1-30-19-4-12-8-27(26-15(12)7-24-19)22-9-21(10-22,11-22)25-20(29)18-6-16(28)14-5-13(23)2-3-17(14)31-18/h2-5,7-8,16,18,28H,6,9-11H2,1H3,(H,25,29)/t16-,18-,21?,22?/m1/s1
• InChIKey: GZLXMYSPZOWJPI-DLCLTQFKSA-N
• XLogP: 2.73
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.89
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc2cn(C34CC(NC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)nc2cn1.

What is the InChIKey of (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?

The InChIKey is GZLXMYSPZOWJPI-DLCLTQFKSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-30-19-4-12-8-27(26-15(12)7-24-19)22-9-21(10-22,11-22)25-20(29)18-6-16(28)14-5-13(23)2-3-17(14)31-18/h2-5,7-8,16,18,28H,6,9-11H2,1H3,(H,25,29)/t16-,18-,21?,22?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 440.89 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163279634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).