5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid

C18H14F5N5O2 — CID 139344484

IUPAC5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC(F)(F)C1
InChIInChI=1S/C18H14F5N5O2/c19-17(20)5-10(16(29)30)7-27(9-17)14-3-4-24-15(26-14)12-6-25-13-2-1-11(8-28(12)13)18(21,22)23/h1-4,6,8,10H,5,7,9H2,(H,29,30)
InChIKeyBMCQRCVHHKZWJG-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.36
Rot. Bonds3

About 5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid

5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 139344484) has the molecular formula C18H14F5N5O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID139344484
Molecular FormulaC18H14F5N5O2
Molecular Weight427.33 g/mol
Exact Mass427.11
IUPAC Name5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC(F)(F)C1
InChIInChI=1S/C18H14F5N5O2/c19-17(20)5-10(16(29)30)7-27(9-17)14-3-4-24-15(26-14)12-6-25-13-2-1-11(8-28(12)13)18(21,22)23/h1-4,6,8,10H,5,7,9H2,(H,29,30)
InChIKeyBMCQRCVHHKZWJG-UHFFFAOYSA-N
XLogP3.36
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid (CID 139344484) is 5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid is O=C(O)C1CN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC(F)(F)C1.
What is the InChIKey of 5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is BMCQRCVHHKZWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N5O2/c19-17(20)5-10(16(29)30)7-27(9-17)14-3-4-24-15(26-14)12-6-25-13-2-1-11(8-28(12)13)18(21,22)23/h1-4,6,8,10H,5,7,9H2,(H,29,30).
What are the key properties of 5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid?
5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 427.33 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 139344484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).