7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C24H24FN7O5 — CID 70947506

About 7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 70947506) has the molecular formula C24H24FN7O5 and a molecular weight of 509.50 g/mol. Its IUPAC name is 7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 70947506
• Molecular Formula: C24H24FN7O5
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.18
• IUPAC Name: 7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)NC1CCC1
• InChI: InChI=1S/C24H24FN7O5/c1-12(22(34)29-14-3-2-4-14)28-24(36)18-8-17(31-21-15(25)10-27-32(18)21)23(35)26-9-13-5-6-19-16(7-13)30-20(33)11-37-19/h5-8,10,12,14H,2-4,9,11H2,1H3,(H,26,35)(H,28,36)(H,29,34)(H,30,33)/t12-/m0/s1
• InChIKey: HEYJXYNOUJBLIS-LBPRGKRZSA-N
• XLogP: 0.92
• TPSA: 155.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 70947506) is 7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-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 7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)NC1CCC1.

What is the InChIKey of 7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is HEYJXYNOUJBLIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H24FN7O5/c1-12(22(34)29-14-3-2-4-14)28-24(36)18-8-17(31-21-15(25)10-27-32(18)21)23(35)26-9-13-5-6-19-16(7-13)30-20(33)11-37-19/h5-8,10,12,14H,2-4,9,11H2,1H3,(H,26,35)(H,28,36)(H,29,34)(H,30,33)/t12-/m0/s1.

What are the key properties of 7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 509.50 g/mol, XLogP of 0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(2S)-1-(cyclobutylamino)-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 70947506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).