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CRHAEPUBIFTSAU-UHFFFAOYSA-N

C20H17F3N4O2 — CID 154655655

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(difluoromethyl)-N-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methoxyimidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cccc(C(F)F)n2)cn2cc(C34CC(F)(C3)C4)nc12
InChIInChI=1S/C20H17F3N4O2/c1-29-14-5-11(24-18(28)13-4-2-3-12(25-13)16(21)22)6-27-7-15(26-17(14)27)19-8-20(23,9-19)10-19/h2-7,16H,8-10H2,1H3,(H,24,28)
InChIKeyCRHAEPUBIFTSAU-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.07
Rot. Bonds5

About CRHAEPUBIFTSAU-UHFFFAOYSA-N

CRHAEPUBIFTSAU-UHFFFAOYSA-N (PubChem CID 154655655) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 6-(difluoromethyl)-N-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methoxyimidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameCRHAEPUBIFTSAU-UHFFFAOYSA-N
PubChem CID154655655
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name6-(difluoromethyl)-N-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methoxyimidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cccc(C(F)F)n2)cn2cc(C34CC(F)(C3)C4)nc12
InChIInChI=1S/C20H17F3N4O2/c1-29-14-5-11(24-18(28)13-4-2-3-12(25-13)16(21)22)6-27-7-15(26-17(14)27)19-8-20(23,9-19)10-19/h2-7,16H,8-10H2,1H3,(H,24,28)
InChIKeyCRHAEPUBIFTSAU-UHFFFAOYSA-N
XLogP4.07
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CRHAEPUBIFTSAU-UHFFFAOYSA-N?
The IUPAC name of CRHAEPUBIFTSAU-UHFFFAOYSA-N (CID 154655655) is 6-(difluoromethyl)-N-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methoxyimidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for CRHAEPUBIFTSAU-UHFFFAOYSA-N?
The canonical SMILES for CRHAEPUBIFTSAU-UHFFFAOYSA-N is COc1cc(NC(=O)c2cccc(C(F)F)n2)cn2cc(C34CC(F)(C3)C4)nc12.
What is the InChIKey of CRHAEPUBIFTSAU-UHFFFAOYSA-N?
The InChIKey is CRHAEPUBIFTSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-29-14-5-11(24-18(28)13-4-2-3-12(25-13)16(21)22)6-27-7-15(26-17(14)27)19-8-20(23,9-19)10-19/h2-7,16H,8-10H2,1H3,(H,24,28).
What are the key properties of CRHAEPUBIFTSAU-UHFFFAOYSA-N?
CRHAEPUBIFTSAU-UHFFFAOYSA-N has a molecular weight of 402.38 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CRHAEPUBIFTSAU-UHFFFAOYSA-N is sourced from PubChem (CID 154655655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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