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

C19H18F2N4O4 — CID 129297761

IUPACN-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC(F)F)cc2O1
InChIInChI=1S/C19H18F2N4O4/c1-19(10-26)7-11-5-13(15(6-14(11)29-19)28-9-16(20)21)24-18(27)12-8-23-25-4-2-3-22-17(12)25/h2-6,8,16,26H,7,9-10H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeyPXWOWYGXUNZURM-IBGZPJMESA-N
MW404.37 g/mol
LogP2.31
Rot. Bonds6

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

N-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129297761) has the molecular formula C19H18F2N4O4 and a molecular weight of 404.37 g/mol. Its IUPAC name is N-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129297761
Molecular FormulaC19H18F2N4O4
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC NameN-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC(F)F)cc2O1
InChIInChI=1S/C19H18F2N4O4/c1-19(10-26)7-11-5-13(15(6-14(11)29-19)28-9-16(20)21)24-18(27)12-8-23-25-4-2-3-22-17(12)25/h2-6,8,16,26H,7,9-10H2,1H3,(H,24,27)/t19-/m0/s1
InChIKeyPXWOWYGXUNZURM-IBGZPJMESA-N
XLogP2.31
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129297761) is N-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC(F)F)cc2O1.
What is the InChIKey of N-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PXWOWYGXUNZURM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18F2N4O4/c1-19(10-26)7-11-5-13(15(6-14(11)29-19)28-9-16(20)21)24-18(27)12-8-23-25-4-2-3-22-17(12)25/h2-6,8,16,26H,7,9-10H2,1H3,(H,24,27)/t19-/m0/s1.
What are the key properties of N-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 404.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-(2,2-difluoroethoxy)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129297761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).