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

C21H21F2N5O3 — CID 129283964

IUPACN-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-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(N3CCC(F)(F)C3)cc2O1
InChIInChI=1S/C21H21F2N5O3/c1-20(12-29)9-13-7-15(16(8-17(13)31-20)27-6-3-21(22,23)11-27)26-19(30)14-10-25-28-5-2-4-24-18(14)28/h2,4-5,7-8,10,29H,3,6,9,11-12H2,1H3,(H,26,30)/t20-/m0/s1
InChIKeyGWMFGXCTDNKBKU-FQEVSTJZSA-N
MW429.43 g/mol
LogP2.51
Rot. Bonds4

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

N-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129283964) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is N-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129283964
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC NameN-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-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(N3CCC(F)(F)C3)cc2O1
InChIInChI=1S/C21H21F2N5O3/c1-20(12-29)9-13-7-15(16(8-17(13)31-20)27-6-3-21(22,23)11-27)26-19(30)14-10-25-28-5-2-4-24-18(14)28/h2,4-5,7-8,10,29H,3,6,9,11-12H2,1H3,(H,26,30)/t20-/m0/s1
InChIKeyGWMFGXCTDNKBKU-FQEVSTJZSA-N
XLogP2.51
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129283964) is N-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-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-(3,3-difluoropyrrolidin-1-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-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(N3CCC(F)(F)C3)cc2O1.
What is the InChIKey of N-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GWMFGXCTDNKBKU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-20(12-29)9-13-7-15(16(8-17(13)31-20)27-6-3-21(22,23)11-27)26-19(30)14-10-25-28-5-2-4-24-18(14)28/h2,4-5,7-8,10,29H,3,6,9,11-12H2,1H3,(H,26,30)/t20-/m0/s1.
What are the key properties of N-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-(3,3-difluoropyrrolidin-1-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129283964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).