N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide

C23H26F2N6O2 — CID 170083212

IUPACN-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESO=C(Nc1cn(C2CCCCC2)nc1C(F)F)c1ccn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12
InChIInChI=1S/C23H26F2N6O2/c24-21(25)20-18(12-31(28-20)14-4-2-1-3-5-14)26-23(32)17-6-8-29-9-7-19(27-22(17)29)30-11-16-10-15(30)13-33-16/h6-9,12,14-16,21H,1-5,10-11,13H2,(H,26,32)/t15-,16-/m1/s1
InChIKeyWJQSGBIQIKCLNH-HZPDHXFCSA-N
MW456.50 g/mol
LogP4.20
Rot. Bonds5

About N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide

N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 170083212) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID170083212
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC NameN-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESO=C(Nc1cn(C2CCCCC2)nc1C(F)F)c1ccn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12
InChIInChI=1S/C23H26F2N6O2/c24-21(25)20-18(12-31(28-20)14-4-2-1-3-5-14)26-23(32)17-6-8-29-9-7-19(27-22(17)29)30-11-16-10-15(30)13-33-16/h6-9,12,14-16,21H,1-5,10-11,13H2,(H,26,32)/t15-,16-/m1/s1
InChIKeyWJQSGBIQIKCLNH-HZPDHXFCSA-N
XLogP4.20
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.20
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-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 170083212) is N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide is O=C(Nc1cn(C2CCCCC2)nc1C(F)F)c1ccn2ccc(N3C[C@H]4C[C@@H]3CO4)nc12.
What is the InChIKey of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is WJQSGBIQIKCLNH-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H26F2N6O2/c24-21(25)20-18(12-31(28-20)14-4-2-1-3-5-14)26-23(32)17-6-8-29-9-7-19(27-22(17)29)30-11-16-10-15(30)13-33-16/h6-9,12,14-16,21H,1-5,10-11,13H2,(H,26,32)/t15-,16-/m1/s1.
What are the key properties of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 4.20, 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-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 170083212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).