[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone

C24H28Cl3F3N6O — CID 170403838

About [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone

[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone (PubChem CID 170403838) has the molecular formula C24H28Cl3F3N6O and a molecular weight of 579.88 g/mol. Its IUPAC name is [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone
• PubChem CID: 170403838
• Molecular Formula: C24H28Cl3F3N6O
• Molecular Weight: 579.88 g/mol
• Exact Mass: 578.13
• IUPAC Name: [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone
• SMILES: C[C@@H](Nc1nc(N2CCN(C(=O)[C@H]3CCCN3CCC(F)(F)F)CC2)ncc1Cl)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H28Cl3F3N6O/c1-15(17-5-4-16(25)13-18(17)26)32-21-19(27)14-31-23(33-21)36-11-9-35(10-12-36)22(37)20-3-2-7-34(20)8-6-24(28,29)30/h4-5,13-15,20H,2-3,6-12H2,1H3,(H,31,32,33)/t15-,20-/m1/s1
• InChIKey: SJAKPYPDBRAGOI-FOIQADDNSA-N
• XLogP: 5.68
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.88
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone?

The IUPAC name of [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone (CID 170403838) is [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone.

What is the SMILES notation for [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone?

The canonical SMILES for [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone is C[C@@H](Nc1nc(N2CCN(C(=O)[C@H]3CCCN3CCC(F)(F)F)CC2)ncc1Cl)c1ccc(Cl)cc1Cl.

What is the InChIKey of [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone?

The InChIKey is SJAKPYPDBRAGOI-FOIQADDNSA-N. The full InChI is InChI=1S/C24H28Cl3F3N6O/c1-15(17-5-4-16(25)13-18(17)26)32-21-19(27)14-31-23(33-21)36-11-9-35(10-12-36)22(37)20-3-2-7-34(20)8-6-24(28,29)30/h4-5,13-15,20H,2-3,6-12H2,1H3,(H,31,32,33)/t15-,20-/m1/s1.

What are the key properties of [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone?

[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone has a molecular weight of 579.88 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 170403838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).