N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H27F2N5O3 — CID 135354429

IUPACN-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(OC[C@@H]3C[C@@H]4C[C@@H]4N3CC(F)F)cc2O1
InChIInChI=1S/C25H27F2N5O3/c1-25(2)10-15-7-18(30-24(33)17-11-29-32-5-3-4-28-23(17)32)21(9-20(15)35-25)34-13-16-6-14-8-19(14)31(16)12-22(26)27/h3-5,7,9,11,14,16,19,22H,6,8,10,12-13H2,1-2H3,(H,30,33)/t14-,16+,19+/m1/s1
InChIKeyWRFWRDLEDJNYFV-ALKREAHSSA-N
MW483.52 g/mol
LogP3.80
Rot. Bonds7

About N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135354429) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135354429
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC NameN-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(OC[C@@H]3C[C@@H]4C[C@@H]4N3CC(F)F)cc2O1
InChIInChI=1S/C25H27F2N5O3/c1-25(2)10-15-7-18(30-24(33)17-11-29-32-5-3-4-28-23(17)32)21(9-20(15)35-25)34-13-16-6-14-8-19(14)31(16)12-22(26)27/h3-5,7,9,11,14,16,19,22H,6,8,10,12-13H2,1-2H3,(H,30,33)/t14-,16+,19+/m1/s1
InChIKeyWRFWRDLEDJNYFV-ALKREAHSSA-N
XLogP3.80
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135354429) is N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(OC[C@@H]3C[C@@H]4C[C@@H]4N3CC(F)F)cc2O1.
What is the InChIKey of N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WRFWRDLEDJNYFV-ALKREAHSSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-25(2)10-15-7-18(30-24(33)17-11-29-32-5-3-4-28-23(17)32)21(9-20(15)35-25)34-13-16-6-14-8-19(14)31(16)12-22(26)27/h3-5,7,9,11,14,16,19,22H,6,8,10,12-13H2,1-2H3,(H,30,33)/t14-,16+,19+/m1/s1.
What are the key properties of N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(1S,3S,5S)-2-(2,2-difluoroethyl)-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135354429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).