5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide

C25H20ClF3N8O2 — CID 134521744

About 5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide

5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide (PubChem CID 134521744) has the molecular formula C25H20ClF3N8O2 and a molecular weight of 556.94 g/mol. Its IUPAC name is 5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide
• PubChem CID: 134521744
• Molecular Formula: C25H20ClF3N8O2
• Molecular Weight: 556.94 g/mol
• Exact Mass: 556.13
• IUPAC Name: 5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3cnc(C(=O)Nc4cc(C(F)(F)F)ccn4)nc3)c3cncc(Cl)c32)C1
• InChI: InChI=1S/C25H20ClF3N8O2/c1-2-20(38)36-7-3-4-16(13-36)37-22-17(11-30-12-18(22)26)21(35-37)14-9-32-23(33-10-14)24(39)34-19-8-15(5-6-31-19)25(27,28)29/h2,5-6,8-12,16H,1,3-4,7,13H2,(H,31,34,39)
• InChIKey: RVTCEIUNKIHSJW-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 118.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.94
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide?

The IUPAC name of 5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide (CID 134521744) is 5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide?

The canonical SMILES for 5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide is C=CC(=O)N1CCCC(n2nc(-c3cnc(C(=O)Nc4cc(C(F)(F)F)ccn4)nc3)c3cncc(Cl)c32)C1.

What is the InChIKey of 5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide?

The InChIKey is RVTCEIUNKIHSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N8O2/c1-2-20(38)36-7-3-4-16(13-36)37-22-17(11-30-12-18(22)26)21(35-37)14-9-32-23(33-10-14)24(39)34-19-8-15(5-6-31-19)25(27,28)29/h2,5-6,8-12,16H,1,3-4,7,13H2,(H,31,34,39).

What are the key properties of 5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide?

5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide has a molecular weight of 556.94 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 134521744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).