5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C19H19F2N5O3 — CID 155318751

IUPAC5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](Nc1ccn2ncc(C(=O)O)c2n1)c1cc(F)c(F)c2c1OC(C)(CN)C2
InChIInChI=1S/C19H19F2N5O3/c1-9(24-14-3-4-26-17(25-14)12(7-23-26)18(27)28)10-5-13(20)15(21)11-6-19(2,8-22)29-16(10)11/h3-5,7,9H,6,8,22H2,1-2H3,(H,24,25)(H,27,28)/t9-,19?/m1/s1
InChIKeyNATFZAVNKKZHCX-HSLMEMBISA-N
MW403.39 g/mol
LogP2.53
Rot. Bonds5

About 5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 155318751) has the molecular formula C19H19F2N5O3 and a molecular weight of 403.39 g/mol. Its IUPAC name is 5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID155318751
Molecular FormulaC19H19F2N5O3
Molecular Weight403.39 g/mol
Exact Mass403.15
IUPAC Name5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](Nc1ccn2ncc(C(=O)O)c2n1)c1cc(F)c(F)c2c1OC(C)(CN)C2
InChIInChI=1S/C19H19F2N5O3/c1-9(24-14-3-4-26-17(25-14)12(7-23-26)18(27)28)10-5-13(20)15(21)11-6-19(2,8-22)29-16(10)11/h3-5,7,9H,6,8,22H2,1-2H3,(H,24,25)(H,27,28)/t9-,19?/m1/s1
InChIKeyNATFZAVNKKZHCX-HSLMEMBISA-N
XLogP2.53
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 155318751) is 5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@@H](Nc1ccn2ncc(C(=O)O)c2n1)c1cc(F)c(F)c2c1OC(C)(CN)C2.
What is the InChIKey of 5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is NATFZAVNKKZHCX-HSLMEMBISA-N. The full InChI is InChI=1S/C19H19F2N5O3/c1-9(24-14-3-4-26-17(25-14)12(7-23-26)18(27)28)10-5-13(20)15(21)11-6-19(2,8-22)29-16(10)11/h3-5,7,9H,6,8,22H2,1-2H3,(H,24,25)(H,27,28)/t9-,19?/m1/s1.
What are the key properties of 5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 403.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 155318751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).