3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C22H15ClFN7O4 — CID 91285708

IUPAC3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCn1c(=O)oc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccc(F)c(Cl)c5)n[nH]c34)cc21
InChIInChI=1S/C22H15ClFN7O4/c1-31-14-6-10(2-5-15(14)35-22(31)34)8-25-21(33)18-16-17(26-9-27-18)19(30-29-16)28-20(32)11-3-4-13(24)12(23)7-11/h2-7,9H,8H2,1H3,(H,25,33)(H2,28,29,30,32)
InChIKeyFMJUWMPUGWAUSE-UHFFFAOYSA-N
MW495.86 g/mol
LogP2.77
Rot. Bonds5

About 3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 91285708) has the molecular formula C22H15ClFN7O4 and a molecular weight of 495.86 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID91285708
Molecular FormulaC22H15ClFN7O4
Molecular Weight495.86 g/mol
Exact Mass495.09
IUPAC Name3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCn1c(=O)oc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccc(F)c(Cl)c5)n[nH]c34)cc21
InChIInChI=1S/C22H15ClFN7O4/c1-31-14-6-10(2-5-15(14)35-22(31)34)8-25-21(33)18-16-17(26-9-27-18)19(30-29-16)28-20(32)11-3-4-13(24)12(23)7-11/h2-7,9H,8H2,1H3,(H,25,33)(H2,28,29,30,32)
InChIKeyFMJUWMPUGWAUSE-UHFFFAOYSA-N
XLogP2.77
TPSA147.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.86
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 91285708) is 3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is Cn1c(=O)oc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccc(F)c(Cl)c5)n[nH]c34)cc21.
What is the InChIKey of 3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is FMJUWMPUGWAUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN7O4/c1-31-14-6-10(2-5-15(14)35-22(31)34)8-25-21(33)18-16-17(26-9-27-18)19(30-29-16)28-20(32)11-3-4-13(24)12(23)7-11/h2-7,9H,8H2,1H3,(H,25,33)(H2,28,29,30,32).
What are the key properties of 3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 495.86 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorobenzoyl)amino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 91285708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).