2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine

C22H25ClF4N6O — CID 158269411

About 2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine

2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 158269411) has the molecular formula C22H25ClF4N6O and a molecular weight of 500.93 g/mol. Its IUPAC name is 2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine
• PubChem CID: 158269411
• Molecular Formula: C22H25ClF4N6O
• Molecular Weight: 500.93 g/mol
• Exact Mass: 500.17
• IUPAC Name: 2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine
• SMILES: CCNc1nc(Cc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc2c1C(C(F)(F)F)=CC2
• InChI: InChI=1S/C22H25ClF4N6O/c1-2-28-21-19-14(22(25,26)27)3-4-16(19)30-18(31-21)7-12-8-29-33(20(12)23)17-5-6-32(9-15(17)24)13-10-34-11-13/h3,8,13,15,17H,2,4-7,9-11H2,1H3,(H,28,30,31)/t15-,17-/m0/s1
• InChIKey: GIVLJQBLZWKIGU-RDJZCZTQSA-N
• XLogP: 3.83
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.93
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine?

The IUPAC name of 2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine (CID 158269411) is 2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine.

What is the SMILES notation for 2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine?

The canonical SMILES for 2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine is CCNc1nc(Cc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)nc2c1C(C(F)(F)F)=CC2.

What is the InChIKey of 2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine?

The InChIKey is GIVLJQBLZWKIGU-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H25ClF4N6O/c1-2-28-21-19-14(22(25,26)27)3-4-16(19)30-18(31-21)7-12-8-29-33(20(12)23)17-5-6-32(9-15(17)24)13-10-34-11-13/h3,8,13,15,17H,2,4-7,9-11H2,1H3,(H,28,30,31)/t15-,17-/m0/s1.

What are the key properties of 2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine?

2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 500.93 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]methyl]-N-ethyl-5-(trifluoromethyl)-7H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 158269411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).