N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C25H20Cl2F6N8 — CID 59614320

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 59614320) has the molecular formula C25H20Cl2F6N8 and a molecular weight of 617.39 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 59614320
• Molecular Formula: C25H20Cl2F6N8
• Molecular Weight: 617.39 g/mol
• Exact Mass: 616.11
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: Cn1cc(-c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]3CCN(c4nc(Cl)ncc4Cl)C3)nc2)cn1
• InChI: InChI=1S/C25H20Cl2F6N8/c1-39-12-16(9-37-39)15-7-35-23(36-8-15)41(19-2-3-40(13-19)21-20(26)10-34-22(27)38-21)11-14-4-17(24(28,29)30)6-18(5-14)25(31,32)33/h4-10,12,19H,2-3,11,13H2,1H3/t19-/m0/s1
• InChIKey: DPSZGHHTSSZVIL-IBGZPJMESA-N
• XLogP: 6.30
• TPSA: 75.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.39
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 59614320) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cn1cc(-c2cnc(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]3CCN(c4nc(Cl)ncc4Cl)C3)nc2)cn1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The InChIKey is DPSZGHHTSSZVIL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20Cl2F6N8/c1-39-12-16(9-37-39)15-7-35-23(36-8-15)41(19-2-3-40(13-19)21-20(26)10-34-22(27)38-21)11-14-4-17(24(28,29)30)6-18(5-14)25(31,32)33/h4-10,12,19H,2-3,11,13H2,1H3/t19-/m0/s1.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 617.39 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S)-1-(2,5-dichloropyrimidin-4-yl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 59614320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).