4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H22F3N9O3 — CID 118173566

About 4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118173566) has the molecular formula C27H22F3N9O3 and a molecular weight of 577.53 g/mol. Its IUPAC name is 4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 118173566
• Molecular Formula: C27H22F3N9O3
• Molecular Weight: 577.53 g/mol
• Exact Mass: 577.18
• IUPAC Name: 4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Nc1nccc2c([C@@H]3CCCN(C(=O)c4cnon4)C3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
• InChI: InChI=1S/C27H22F3N9O3/c28-27(29,30)17-7-9-32-21(12-17)35-25(40)15-3-5-18(6-4-15)39-23-19(8-10-33-24(23)31)22(36-39)16-2-1-11-38(14-16)26(41)20-13-34-42-37-20/h3-10,12-13,16H,1-2,11,14H2,(H2,31,33)(H,32,35,40)/t16-/m1/s1
• InChIKey: ZNOAFBDRDLBAKT-MRXNPFEDSA-N
• XLogP: 4.07
• TPSA: 157.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118173566) is 4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccc2c([C@@H]3CCCN(C(=O)c4cnon4)C3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.

What is the InChIKey of 4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is ZNOAFBDRDLBAKT-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H22F3N9O3/c28-27(29,30)17-7-9-32-21(12-17)35-25(40)15-3-5-18(6-4-15)39-23-19(8-10-33-24(23)31)22(36-39)16-2-1-11-38(14-16)26(41)20-13-34-42-37-20/h3-10,12-13,16H,1-2,11,14H2,(H2,31,33)(H,32,35,40)/t16-/m1/s1.

What are the key properties of 4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 577.53 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-3-[(3R)-1-(1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118173566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).