N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine

C27H26F3N7 — CID 144888954

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine (PubChem CID 144888954) has the molecular formula C27H26F3N7 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine
• PubChem CID: 144888954
• Molecular Formula: C27H26F3N7
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3cc(C#Cc4cnc5[nH]ncc5c4)ccn3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H26F3N7/c1-2-36-9-11-37(12-10-36)18-21-5-6-23(15-24(21)27(28,29)30)34-25-14-19(7-8-31-25)3-4-20-13-22-17-33-35-26(22)32-16-20/h5-8,13-17H,2,9-12,18H2,1H3,(H,31,34)(H,32,33,35)
• InChIKey: DHSVFOYUNVCLOB-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 72.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine?

The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine (CID 144888954) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine.

What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine?

The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine is CCN1CCN(Cc2ccc(Nc3cc(C#Cc4cnc5[nH]ncc5c4)ccn3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine?

The InChIKey is DHSVFOYUNVCLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7/c1-2-36-9-11-37(12-10-36)18-21-5-6-23(15-24(21)27(28,29)30)34-25-14-19(7-8-31-25)3-4-20-13-22-17-33-35-26(22)32-16-20/h5-8,13-17H,2,9-12,18H2,1H3,(H,31,34)(H,32,33,35).

What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine?

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine has a molecular weight of 505.55 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine is sourced from PubChem (CID 144888954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).