(1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane

C25H24ClF4N7 — CID 68827902

IUPAC(1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFc1ccc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(N3C[C@H]4C[C@@H]3CN4)n2)cc1Cl
InChIInChI=1S/C25H24ClF4N7/c26-19-10-15(3-4-20(19)27)21-12-22(34-24(33-21)37-14-16-11-17(37)13-32-16)35-6-8-36(9-7-35)23-18(25(28,29)30)2-1-5-31-23/h1-5,10,12,16-17,32H,6-9,11,13-14H2/t16-,17-/m1/s1
InChIKeyAEBYIYUIQMUVKV-IAGOWNOFSA-N
MW533.96 g/mol
LogP4.23
Rot. Bonds4

About (1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane

(1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 68827902) has the molecular formula C25H24ClF4N7 and a molecular weight of 533.96 g/mol. Its IUPAC name is (1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID68827902
Molecular FormulaC25H24ClF4N7
Molecular Weight533.96 g/mol
Exact Mass533.17
IUPAC Name(1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFc1ccc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(N3C[C@H]4C[C@@H]3CN4)n2)cc1Cl
InChIInChI=1S/C25H24ClF4N7/c26-19-10-15(3-4-20(19)27)21-12-22(34-24(33-21)37-14-16-11-17(37)13-32-16)35-6-8-36(9-7-35)23-18(25(28,29)30)2-1-5-31-23/h1-5,10,12,16-17,32H,6-9,11,13-14H2/t16-,17-/m1/s1
InChIKeyAEBYIYUIQMUVKV-IAGOWNOFSA-N
XLogP4.23
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.96
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 68827902) is (1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane is Fc1ccc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(N3C[C@H]4C[C@@H]3CN4)n2)cc1Cl.
What is the InChIKey of (1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is AEBYIYUIQMUVKV-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H24ClF4N7/c26-19-10-15(3-4-20(19)27)21-12-22(34-24(33-21)37-14-16-11-17(37)13-32-16)35-6-8-36(9-7-35)23-18(25(28,29)30)2-1-5-31-23/h1-5,10,12,16-17,32H,6-9,11,13-14H2/t16-,17-/m1/s1.
What are the key properties of (1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
(1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 533.96 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-[4-(3-chloro-4-fluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 68827902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).