N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine

C23H19Cl2F4N7 — CID 71454731

About N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine

N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 71454731) has the molecular formula C23H19Cl2F4N7 and a molecular weight of 540.35 g/mol. Its IUPAC name is N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine
• PubChem CID: 71454731
• Molecular Formula: C23H19Cl2F4N7
• Molecular Weight: 540.35 g/mol
• Exact Mass: 539.10
• IUPAC Name: N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine
• SMILES: Fc1ccc(Cl)c(CNc2nc(C(F)(F)F)nc3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl
• InChI: InChI=1S/C23H19Cl2F4N7/c24-17-1-2-18(26)19(25)16(17)10-32-21-15-7-12(8-31-20(15)34-22(35-21)23(27,28)29)13-9-33-36(11-13)14-3-5-30-6-4-14/h1-2,7-9,11,14,30H,3-6,10H2,(H,31,32,34,35)
• InChIKey: AMSRXONXHSGQBH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.35
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine (CID 71454731) is N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine is Fc1ccc(Cl)c(CNc2nc(C(F)(F)F)nc3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl.

What is the InChIKey of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine?

The InChIKey is AMSRXONXHSGQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F4N7/c24-17-1-2-18(26)19(25)16(17)10-32-21-15-7-12(8-31-20(15)34-22(35-21)23(27,28)29)13-9-33-36(11-13)14-3-5-30-6-4-14/h1-2,7-9,11,14,30H,3-6,10H2,(H,31,32,34,35).

What are the key properties of N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine?

N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 540.35 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-dichloro-3-fluorophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 71454731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).