7-N-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C28H31FN6O4 — CID 70308333

IUPAC7-N-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCN(Cc1ccc2oc(=O)n(C)c2c1)C(=O)c1cc(C(=O)NCCC2CC3CCC(C2)C3)n2ncc(F)c2n1
InChIInChI=1S/C28H31FN6O4/c1-33(15-19-5-6-24-22(12-19)34(2)28(38)39-24)27(37)21-13-23(35-25(32-21)20(29)14-31-35)26(36)30-8-7-18-10-16-3-4-17(9-16)11-18/h5-6,12-14,16-18H,3-4,7-11,15H2,1-2H3,(H,30,36)
InChIKeyGVCWQYNFLASJBN-UHFFFAOYSA-N
MW534.59 g/mol
LogP3.53
Rot. Bonds7

About 7-N-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 70308333) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is 7-N-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-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-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID70308333
Molecular FormulaC28H31FN6O4
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Name7-N-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCN(Cc1ccc2oc(=O)n(C)c2c1)C(=O)c1cc(C(=O)NCCC2CC3CCC(C2)C3)n2ncc(F)c2n1
InChIInChI=1S/C28H31FN6O4/c1-33(15-19-5-6-24-22(12-19)34(2)28(38)39-24)27(37)21-13-23(35-25(32-21)20(29)14-31-35)26(36)30-8-7-18-10-16-3-4-17(9-16)11-18/h5-6,12-14,16-18H,3-4,7-11,15H2,1-2H3,(H,30,36)
InChIKeyGVCWQYNFLASJBN-UHFFFAOYSA-N
XLogP3.53
TPSA114.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-N-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-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-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-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-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 70308333) is 7-N-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-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-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-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-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CN(Cc1ccc2oc(=O)n(C)c2c1)C(=O)c1cc(C(=O)NCCC2CC3CCC(C2)C3)n2ncc(F)c2n1.
What is the InChIKey of 7-N-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is GVCWQYNFLASJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-33(15-19-5-6-24-22(12-19)34(2)28(38)39-24)27(37)21-13-23(35-25(32-21)20(29)14-31-35)26(36)30-8-7-18-10-16-3-4-17(9-16)11-18/h5-6,12-14,16-18H,3-4,7-11,15H2,1-2H3,(H,30,36).
What are the key properties of 7-N-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-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 534.59 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[2-(3-bicyclo[3.2.1]octanyl)ethyl]-3-fluoro-5-N-methyl-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 70308333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).