2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide

C27H30ClFN4O5S2 — CID 138579660

IUPAC2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide
SMILESCO[C@H]1COc2cc(S(=O)(=O)NC(=O)Cc3c(CC(C)C)cc(Sc4ccc(F)c(Cl)c4)nc3C3CC3)nn2C1
InChIInChI=1S/C27H30ClFN4O5S2/c1-15(2)8-17-9-24(39-19-6-7-22(29)21(28)10-19)30-27(16-4-5-16)20(17)11-23(34)32-40(35,36)25-12-26-33(31-25)13-18(37-3)14-38-26/h6-7,9-10,12,15-16,18H,4-5,8,11,13-14H2,1-3H3,(H,32,34)/t18-/m1/s1
InChIKeyAYNDNKXZKQYOLU-GOSISDBHSA-N
MW609.15 g/mol
LogP4.75
Rot. Bonds10

About 2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide

2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide (PubChem CID 138579660) has the molecular formula C27H30ClFN4O5S2 and a molecular weight of 609.15 g/mol. Its IUPAC name is 2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide.

Molecular Properties

Compound Name2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide
PubChem CID138579660
Molecular FormulaC27H30ClFN4O5S2
Molecular Weight609.15 g/mol
Exact Mass608.13
IUPAC Name2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide
SMILESCO[C@H]1COc2cc(S(=O)(=O)NC(=O)Cc3c(CC(C)C)cc(Sc4ccc(F)c(Cl)c4)nc3C3CC3)nn2C1
InChIInChI=1S/C27H30ClFN4O5S2/c1-15(2)8-17-9-24(39-19-6-7-22(29)21(28)10-19)30-27(16-4-5-16)20(17)11-23(34)32-40(35,36)25-12-26-33(31-25)13-18(37-3)14-38-26/h6-7,9-10,12,15-16,18H,4-5,8,11,13-14H2,1-3H3,(H,32,34)/t18-/m1/s1
InChIKeyAYNDNKXZKQYOLU-GOSISDBHSA-N
XLogP4.75
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.15
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?
The IUPAC name of 2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide (CID 138579660) is 2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-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-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?
The canonical SMILES for 2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-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(CC(C)C)cc(Sc4ccc(F)c(Cl)c4)nc3C3CC3)nn2C1.
What is the InChIKey of 2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?
The InChIKey is AYNDNKXZKQYOLU-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30ClFN4O5S2/c1-15(2)8-17-9-24(39-19-6-7-22(29)21(28)10-19)30-27(16-4-5-16)20(17)11-23(34)32-40(35,36)25-12-26-33(31-25)13-18(37-3)14-38-26/h6-7,9-10,12,15-16,18H,4-5,8,11,13-14H2,1-3H3,(H,32,34)/t18-/m1/s1.
What are the key properties of 2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?
2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide has a molecular weight of 609.15 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chloro-4-fluorophenyl)sulfanyl-2-cyclopropyl-4-(2-methylpropyl)-3-pyridinyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide is sourced from PubChem (CID 138579660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).