N-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H23F2N5O3 — CID 129284028

IUPACN-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@]1(CC(F)F)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
InChIInChI=1S/C22H23F2N5O3/c1-22(12-19(23)24)11-14-9-16(17(10-18(14)32-22)28-5-7-31-8-6-28)27-21(30)15-13-26-29-4-2-3-25-20(15)29/h2-4,9-10,13,19H,5-8,11-12H2,1H3,(H,27,30)/t22-/m0/s1
InChIKeyAQPKNMDMCYGZAD-QFIPXVFZSA-N
MW443.45 g/mol
LogP3.17
Rot. Bonds5

About N-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284028) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is N-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129284028
Molecular FormulaC22H23F2N5O3
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC NameN-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@]1(CC(F)F)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
InChIInChI=1S/C22H23F2N5O3/c1-22(12-19(23)24)11-14-9-16(17(10-18(14)32-22)28-5-7-31-8-6-28)27-21(30)15-13-26-29-4-2-3-25-20(15)29/h2-4,9-10,13,19H,5-8,11-12H2,1H3,(H,27,30)/t22-/m0/s1
InChIKeyAQPKNMDMCYGZAD-QFIPXVFZSA-N
XLogP3.17
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284028) is N-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@]1(CC(F)F)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1.
What is the InChIKey of N-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AQPKNMDMCYGZAD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23F2N5O3/c1-22(12-19(23)24)11-14-9-16(17(10-18(14)32-22)28-5-7-31-8-6-28)27-21(30)15-13-26-29-4-2-3-25-20(15)29/h2-4,9-10,13,19H,5-8,11-12H2,1H3,(H,27,30)/t22-/m0/s1.
What are the key properties of N-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,2-difluoroethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).