1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid

C27H27F2N5O3 — CID 72720693

IUPAC1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc2nc(C)c(Cc3ccccc3OC(F)F)n2cc1-c1cnc(N2CCC(C(=O)O)CC2)nc1
InChIInChI=1S/C27H27F2N5O3/c1-16-11-24-32-17(2)22(12-19-5-3-4-6-23(19)37-26(28)29)34(24)15-21(16)20-13-30-27(31-14-20)33-9-7-18(8-10-33)25(35)36/h3-6,11,13-15,18,26H,7-10,12H2,1-2H3,(H,35,36)
InChIKeyNPMNLGHCXBSOIZ-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.90
Rot. Bonds7

About 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 72720693) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID72720693
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc2nc(C)c(Cc3ccccc3OC(F)F)n2cc1-c1cnc(N2CCC(C(=O)O)CC2)nc1
InChIInChI=1S/C27H27F2N5O3/c1-16-11-24-32-17(2)22(12-19-5-3-4-6-23(19)37-26(28)29)34(24)15-21(16)20-13-30-27(31-14-20)33-9-7-18(8-10-33)25(35)36/h3-6,11,13-15,18,26H,7-10,12H2,1-2H3,(H,35,36)
InChIKeyNPMNLGHCXBSOIZ-UHFFFAOYSA-N
XLogP4.90
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 72720693) is 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1cc2nc(C)c(Cc3ccccc3OC(F)F)n2cc1-c1cnc(N2CCC(C(=O)O)CC2)nc1.
What is the InChIKey of 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is NPMNLGHCXBSOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-16-11-24-32-17(2)22(12-19-5-3-4-6-23(19)37-26(28)29)34(24)15-21(16)20-13-30-27(31-14-20)33-9-7-18(8-10-33)25(35)36/h3-6,11,13-15,18,26H,7-10,12H2,1-2H3,(H,35,36).
What are the key properties of 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 507.54 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 72720693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).