2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H21ClF4N7O+ — CID 168797033

About 2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 168797033) has the molecular formula C17H21ClF4N7O+ and a molecular weight of 450.85 g/mol. Its IUPAC name is 2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 168797033
• Molecular Formula: C17H21ClF4N7O+
• Molecular Weight: 450.85 g/mol
• Exact Mass: 450.14
• IUPAC Name: 2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CNc1nc(Nc2c[nH][n+](C3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C17H20ClF4N7O/c1-23-15-10(17(20,21)22)4-24-16(27-15)26-12-5-25-29(14(12)18)13-2-3-28(6-11(13)19)9-7-30-8-9/h4-5,9,11,13H,2-3,6-8H2,1H3,(H2,23,24,26,27)/p+1/t11-,13?/m0/s1
• InChIKey: PUXPEQJKNAWNQA-AMGKYWFPSA-O
• XLogP: 2.53
• TPSA: 81.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.85
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 168797033) is 2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2c[nH][n+](C3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F.

What is the InChIKey of 2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is PUXPEQJKNAWNQA-AMGKYWFPSA-O. The full InChI is InChI=1S/C17H20ClF4N7O/c1-23-15-10(17(20,21)22)4-24-16(27-15)26-12-5-25-29(14(12)18)13-2-3-28(6-11(13)19)9-7-30-8-9/h4-5,9,11,13H,2-3,6-8H2,1H3,(H2,23,24,26,27)/p+1/t11-,13?/m0/s1.

What are the key properties of 2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 450.85 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-chloro-2-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1H-pyrazol-2-ium-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 168797033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).