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

C21H22FN5O3 — CID 129284140

IUPACN-[(2S)-6-[(3S)-3-fluoropyrrolidin-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(N3CC[C@H](F)C3)cc2O1
InChIInChI=1S/C21H22FN5O3/c1-21(12-28)9-13-7-16(17(8-18(13)30-21)26-6-3-14(22)11-26)25-20(29)15-10-24-27-5-2-4-23-19(15)27/h2,4-5,7-8,10,14,28H,3,6,9,11-12H2,1H3,(H,25,29)/t14-,21-/m0/s1
InChIKeyIZDAUWQFMYNZPQ-QKKBWIMNSA-N
MW411.44 g/mol
LogP2.22
Rot. Bonds4

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

N-[(2S)-6-[(3S)-3-fluoropyrrolidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284140) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[(2S)-6-[(3S)-3-fluoropyrrolidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-[(3S)-3-fluoropyrrolidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129284140
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC NameN-[(2S)-6-[(3S)-3-fluoropyrrolidin-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(N3CC[C@H](F)C3)cc2O1
InChIInChI=1S/C21H22FN5O3/c1-21(12-28)9-13-7-16(17(8-18(13)30-21)26-6-3-14(22)11-26)25-20(29)15-10-24-27-5-2-4-23-19(15)27/h2,4-5,7-8,10,14,28H,3,6,9,11-12H2,1H3,(H,25,29)/t14-,21-/m0/s1
InChIKeyIZDAUWQFMYNZPQ-QKKBWIMNSA-N
XLogP2.22
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284140) is N-[(2S)-6-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-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-[(3S)-3-fluoropyrrolidin-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(N3CC[C@H](F)C3)cc2O1.
What is the InChIKey of N-[(2S)-6-[(3S)-3-fluoropyrrolidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IZDAUWQFMYNZPQ-QKKBWIMNSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-21(12-28)9-13-7-16(17(8-18(13)30-21)26-6-3-14(22)11-26)25-20(29)15-10-24-27-5-2-4-23-19(15)27/h2,4-5,7-8,10,14,28H,3,6,9,11-12H2,1H3,(H,25,29)/t14-,21-/m0/s1.
What are the key properties of N-[(2S)-6-[(3S)-3-fluoropyrrolidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2S)-6-[(3S)-3-fluoropyrrolidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[(3S)-3-fluoropyrrolidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).