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

C28H26F3N7O2 — CID 118173602

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

4-[7-amino-3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118173602) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 4-[7-amino-3-[(3R)-1-(cyclopropanecarbonyl)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-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 118173602
• Molecular Formula: C28H26F3N7O2
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.21
• IUPAC Name: 4-[7-amino-3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Nc1nccc2c([C@@H]3CCCN(C(=O)C4CC4)C3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
• InChI: InChI=1S/C28H26F3N7O2/c29-28(30,31)19-9-11-33-22(14-19)35-26(39)16-5-7-20(8-6-16)38-24-21(10-12-34-25(24)32)23(36-38)18-2-1-13-37(15-18)27(40)17-3-4-17/h5-12,14,17-18H,1-4,13,15H2,(H2,32,34)(H,33,35,39)/t18-/m1/s1
• InChIKey: AQFSPIFMATZHMJ-GOSISDBHSA-N
• XLogP: 4.78
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-[(3R)-1-(cyclopropanecarbonyl)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-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118173602) is 4-[7-amino-3-[(3R)-1-(cyclopropanecarbonyl)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-(cyclopropanecarbonyl)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-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccc2c([C@@H]3CCCN(C(=O)C4CC4)C3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.

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

The InChIKey is AQFSPIFMATZHMJ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c29-28(30,31)19-9-11-33-22(14-19)35-26(39)16-5-7-20(8-6-16)38-24-21(10-12-34-25(24)32)23(36-38)18-2-1-13-37(15-18)27(40)17-3-4-17/h5-12,14,17-18H,1-4,13,15H2,(H2,32,34)(H,33,35,39)/t18-/m1/s1.

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

4-[7-amino-3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 549.56 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118173602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).