4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride

C26H30Cl3F4N7O — CID 158654968

About 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride

4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride (PubChem CID 158654968) has the molecular formula C26H30Cl3F4N7O and a molecular weight of 638.93 g/mol. Its IUPAC name is 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride.

Molecular Properties

• Compound Name: 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride
• PubChem CID: 158654968
• Molecular Formula: C26H30Cl3F4N7O
• Molecular Weight: 638.93 g/mol
• Exact Mass: 637.15
• IUPAC Name: 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride
• SMILES: Cl.Cl.Cl.O=C1Cc2c(ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3[C@@H]3CCCNC3)CC2)N1
• InChI: InChI=1S/C26H27F4N7O.3ClH/c27-20-4-3-16(10-19(20)26(28,29)30)21-13-37(17-2-1-7-31-12-17)24(34-21)15-5-8-36(9-6-15)25-18-11-22(38)35-23(18)32-14-33-25;;;/h3-4,10,13-15,17,31H,1-2,5-9,11-12H2,(H,32,33,35,38);3*1H/t17-;;;/m1.../s1
• InChIKey: ICAAXXMMGDYNJI-NMRXSTGRSA-N
• XLogP: 5.57
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride?

The IUPAC name of 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride (CID 158654968) is 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride.

What is the SMILES notation for 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride?

The canonical SMILES for 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride is Cl.Cl.Cl.O=C1Cc2c(ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3[C@@H]3CCCNC3)CC2)N1.

What is the InChIKey of 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride?

The InChIKey is ICAAXXMMGDYNJI-NMRXSTGRSA-N. The full InChI is InChI=1S/C26H27F4N7O.3ClH/c27-20-4-3-16(10-19(20)26(28,29)30)21-13-37(17-2-1-7-31-12-17)24(34-21)15-5-8-36(9-6-15)25-18-11-22(38)35-23(18)32-14-33-25;;;/h3-4,10,13-15,17,31H,1-2,5-9,11-12H2,(H,32,33,35,38);3*1H/t17-;;;/m1.../s1.

What are the key properties of 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride?

4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride has a molecular weight of 638.93 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(3R)-piperidin-3-yl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;trihydrochloride is sourced from PubChem (CID 158654968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).