N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide

C22H24F2N6O2 — CID 170083262

IUPACN-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESO=C(Nc1cn(C2CCCCC2)nc1C(F)F)c1ccn2ccc(N3CC4OCC43)nc12
InChIInChI=1S/C22H24F2N6O2/c23-20(24)19-15(10-30(27-19)13-4-2-1-3-5-13)25-22(31)14-6-8-28-9-7-18(26-21(14)28)29-11-17-16(29)12-32-17/h6-10,13,16-17,20H,1-5,11-12H2,(H,25,31)
InChIKeyAZORYLLILGZCRP-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.81
Rot. Bonds5

About N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide

N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 170083262) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID170083262
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC NameN-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESO=C(Nc1cn(C2CCCCC2)nc1C(F)F)c1ccn2ccc(N3CC4OCC43)nc12
InChIInChI=1S/C22H24F2N6O2/c23-20(24)19-15(10-30(27-19)13-4-2-1-3-5-13)25-22(31)14-6-8-28-9-7-18(26-21(14)28)29-11-17-16(29)12-32-17/h6-10,13,16-17,20H,1-5,11-12H2,(H,25,31)
InChIKeyAZORYLLILGZCRP-UHFFFAOYSA-N
XLogP3.81
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 170083262) is N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide is O=C(Nc1cn(C2CCCCC2)nc1C(F)F)c1ccn2ccc(N3CC4OCC43)nc12.
What is the InChIKey of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is AZORYLLILGZCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c23-20(24)19-15(10-30(27-19)13-4-2-1-3-5-13)25-22(31)14-6-8-28-9-7-18(26-21(14)28)29-11-17-16(29)12-32-17/h6-10,13,16-17,20H,1-5,11-12H2,(H,25,31).
What are the key properties of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 170083262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).