2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide

About 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide

2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide (PubChem CID 138579761) has the molecular formula C27H28ClF2N3O5S and a molecular weight of 580.05 g/mol. Its IUPAC name is 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide.

Molecular Properties

Compound Name	2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide
PubChem CID	138579761
Molecular Formula	C27H28ClF2N3O5S
Molecular Weight	580.05 g/mol
Exact Mass	579.14
IUPAC Name	2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide
SMILES	CO[C@H]1COc2cc(S(=O)(=O)NC(=O)Cc3c(C)cc(C(C)c4ccc(F)c(Cl)c4F)cc3C3CC3)nn2C1
InChI	InChI=1S/C27H28ClF2N3O5S/c1-14-8-17(15(2)19-6-7-22(29)26(28)27(19)30)9-21(16-4-5-16)20(14)10-23(34)32-39(35,36)24-11-25-33(31-24)12-18(37-3)13-38-25/h6-9,11,15-16,18H,4-5,10,12-13H2,1-3H3,(H,32,34)/t15?,18-/m1/s1
InChIKey	ZKKIBWDBLKTVOO-KPMSDPLLSA-N
XLogP	4.61
TPSA	99.52 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.05
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?

The IUPAC name of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide (CID 138579761) is 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide.

What is the SMILES notation for 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?

The canonical SMILES for 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide is CO[C@H]1COc2cc(S(=O)(=O)NC(=O)Cc3c(C)cc(C(C)c4ccc(F)c(Cl)c4F)cc3C3CC3)nn2C1.

What is the InChIKey of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?

The InChIKey is ZKKIBWDBLKTVOO-KPMSDPLLSA-N. The full InChI is InChI=1S/C27H28ClF2N3O5S/c1-14-8-17(15(2)19-6-7-22(29)26(28)27(19)30)9-21(16-4-5-16)20(14)10-23(34)32-39(35,36)24-11-25-33(31-24)12-18(37-3)13-38-25/h6-9,11,15-16,18H,4-5,10,12-13H2,1-3H3,(H,32,34)/t15?,18-/m1/s1.

What are the key properties of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?

2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide has a molecular weight of 580.05 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-methylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide is sourced from PubChem (CID 138579761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).