3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H26F2N6O4 — CID 59460816

IUPAC3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC1(F)CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)CC1
InChIInChI=1S/C25H26F2N6O4/c1-25(27)6-4-14(5-7-25)10-29-24(36)19-9-18(32-22-16(26)12-30-33(19)22)23(35)28-11-15-2-3-20-17(8-15)31-21(34)13-37-20/h2-3,8-9,12,14H,4-7,10-11,13H2,1H3,(H,28,35)(H,29,36)(H,31,34)
InChIKeyGKDGDQKTRPHOAV-UHFFFAOYSA-N
MW512.52 g/mol
LogP2.78
Rot. Bonds6

About 3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460816) has the molecular formula C25H26F2N6O4 and a molecular weight of 512.52 g/mol. Its IUPAC name is 3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460816
Molecular FormulaC25H26F2N6O4
Molecular Weight512.52 g/mol
Exact Mass512.20
IUPAC Name3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC1(F)CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)CC1
InChIInChI=1S/C25H26F2N6O4/c1-25(27)6-4-14(5-7-25)10-29-24(36)19-9-18(32-22-16(26)12-30-33(19)22)23(35)28-11-15-2-3-20-17(8-15)31-21(34)13-37-20/h2-3,8-9,12,14H,4-7,10-11,13H2,1H3,(H,28,35)(H,29,36)(H,31,34)
InChIKeyGKDGDQKTRPHOAV-UHFFFAOYSA-N
XLogP2.78
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-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 3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460816) is 3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC1(F)CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)CC1.
What is the InChIKey of 3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is GKDGDQKTRPHOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O4/c1-25(27)6-4-14(5-7-25)10-29-24(36)19-9-18(32-22-16(26)12-30-33(19)22)23(35)28-11-15-2-3-20-17(8-15)31-21(34)13-37-20/h2-3,8-9,12,14H,4-7,10-11,13H2,1H3,(H,28,35)(H,29,36)(H,31,34).
What are the key properties of 3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 512.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-[(4-fluoro-4-methylcyclohexyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).