3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine

C28H30F3N7 — CID 164776639

About 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine

3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine (PubChem CID 164776639) has the molecular formula C28H30F3N7 and a molecular weight of 521.59 g/mol. Its IUPAC name is 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine
• PubChem CID: 164776639
• Molecular Formula: C28H30F3N7
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.25
• IUPAC Name: 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine
• SMILES: CN1CCN(Cc2ccc(CNc3ccc(-c4cnn(-c5cccnc5N)c4)cc3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H30F3N7/c1-36-11-13-37(14-12-36)18-22-5-4-20(15-25(22)28(29,30)31)16-34-24-8-6-21(7-9-24)23-17-35-38(19-23)26-3-2-10-33-27(26)32/h2-10,15,17,19,34H,11-14,16,18H2,1H3,(H2,32,33)
• InChIKey: HIIZFTSLOLWNET-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 75.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine?

The IUPAC name of 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine (CID 164776639) is 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine.

What is the SMILES notation for 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine?

The canonical SMILES for 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine is CN1CCN(Cc2ccc(CNc3ccc(-c4cnn(-c5cccnc5N)c4)cc3)cc2C(F)(F)F)CC1.

What is the InChIKey of 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine?

The InChIKey is HIIZFTSLOLWNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7/c1-36-11-13-37(14-12-36)18-22-5-4-20(15-25(22)28(29,30)31)16-34-24-8-6-21(7-9-24)23-17-35-38(19-23)26-3-2-10-33-27(26)32/h2-10,15,17,19,34H,11-14,16,18H2,1H3,(H2,32,33).

What are the key properties of 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine?

3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine has a molecular weight of 521.59 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]methylamino]phenyl]pyrazol-1-yl]pyridin-2-amine is sourced from PubChem (CID 164776639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).