(4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide

C27H27FN6O4S — CID 58540376

About (4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide

(4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide (PubChem CID 58540376) has the molecular formula C27H27FN6O4S and a molecular weight of 550.62 g/mol. Its IUPAC name is (4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide
• PubChem CID: 58540376
• Molecular Formula: C27H27FN6O4S
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.18
• IUPAC Name: (4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide
• SMILES: Cc1ccc(-c2cc(Nc3cc4n(n3)CCOC4)c(=O)[nH]n2)c(F)c1NC(=O)c1cc2c(s1)CC(C)(C)[C@@H]2O
• InChI: InChI=1S/C27H27FN6O4S/c1-13-4-5-15(17-10-18(25(36)32-31-17)29-21-8-14-12-38-7-6-34(14)33-21)22(28)23(13)30-26(37)19-9-16-20(39-19)11-27(2,3)24(16)35/h4-5,8-10,24,35H,6-7,11-12H2,1-3H3,(H,30,37)(H,32,36)(H,29,31,33)/t24-/m1/s1
• InChIKey: BUACSRZWBSTKSZ-XMMPIXPASA-N
• XLogP: 4.28
• TPSA: 134.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide?

The IUPAC name of (4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide (CID 58540376) is (4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide.

What is the SMILES notation for (4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide?

The canonical SMILES for (4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide is Cc1ccc(-c2cc(Nc3cc4n(n3)CCOC4)c(=O)[nH]n2)c(F)c1NC(=O)c1cc2c(s1)CC(C)(C)[C@@H]2O.

What is the InChIKey of (4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide?

The InChIKey is BUACSRZWBSTKSZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27FN6O4S/c1-13-4-5-15(17-10-18(25(36)32-31-17)29-21-8-14-12-38-7-6-34(14)33-21)22(28)23(13)30-26(37)19-9-16-20(39-19)11-27(2,3)24(16)35/h4-5,8-10,24,35H,6-7,11-12H2,1-3H3,(H,30,37)(H,32,36)(H,29,31,33)/t24-/m1/s1.

What are the key properties of (4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide?

(4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide has a molecular weight of 550.62 g/mol, XLogP of 4.28, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 58540376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).