7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H27FN6O5 — CID 59460645

IUPAC7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)CC1
InChIInChI=1S/C26H27FN6O5/c1-14(34)17-6-3-15(4-7-17)11-29-25(36)21-10-19(31-23-18(27)13-30-33(21)23)24(35)28-12-16-5-8-22-20(9-16)32(2)26(37)38-22/h5,8-10,13,15,17H,3-4,6-7,11-12H2,1-2H3,(H,28,35)(H,29,36)
InChIKeyRTYWANWKUBDCRX-UHFFFAOYSA-N
MW522.54 g/mol
LogP2.37
Rot. Bonds7

About 7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460645) has the molecular formula C26H27FN6O5 and a molecular weight of 522.54 g/mol. Its IUPAC name is 7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460645
Molecular FormulaC26H27FN6O5
Molecular Weight522.54 g/mol
Exact Mass522.20
IUPAC Name7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)CC1
InChIInChI=1S/C26H27FN6O5/c1-14(34)17-6-3-15(4-7-17)11-29-25(36)21-10-19(31-23-18(27)13-30-33(21)23)24(35)28-12-16-5-8-22-20(9-16)32(2)26(37)38-22/h5,8-10,13,15,17H,3-4,6-7,11-12H2,1-2H3,(H,28,35)(H,29,36)
InChIKeyRTYWANWKUBDCRX-UHFFFAOYSA-N
XLogP2.37
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460645) is 7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)CC1.
What is the InChIKey of 7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is RTYWANWKUBDCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O5/c1-14(34)17-6-3-15(4-7-17)11-29-25(36)21-10-19(31-23-18(27)13-30-33(21)23)24(35)28-12-16-5-8-22-20(9-16)32(2)26(37)38-22/h5,8-10,13,15,17H,3-4,6-7,11-12H2,1-2H3,(H,28,35)(H,29,36).
What are the key properties of 7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 522.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).