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

C29H32ClF2N3O5S — CID 166008246

IUPAC2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-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(C(C)C)cc(C(C)c4ccc(F)c(Cl)c4F)cc3C3CC3)nn2C1
InChIInChI=1S/C29H32ClF2N3O5S/c1-15(2)21-9-18(16(3)20-7-8-24(31)28(30)29(20)32)10-22(17-5-6-17)23(21)11-25(36)34-41(37,38)26-12-27-35(33-26)13-19(39-4)14-40-27/h7-10,12,15-17,19H,5-6,11,13-14H2,1-4H3,(H,34,36)/t16?,19-/m1/s1
InChIKeyTWTWEEPQZHTUNO-LRTDYKAYSA-N
MW608.11 g/mol
LogP5.42
Rot. Bonds9

About 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-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-propan-2-ylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide (PubChem CID 166008246) has the molecular formula C29H32ClF2N3O5S and a molecular weight of 608.11 g/mol. Its IUPAC name is 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide.

Molecular Properties

Compound Name2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide
PubChem CID166008246
Molecular FormulaC29H32ClF2N3O5S
Molecular Weight608.11 g/mol
Exact Mass607.17
IUPAC Name2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-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(C(C)C)cc(C(C)c4ccc(F)c(Cl)c4F)cc3C3CC3)nn2C1
InChIInChI=1S/C29H32ClF2N3O5S/c1-15(2)21-9-18(16(3)20-7-8-24(31)28(30)29(20)32)10-22(17-5-6-17)23(21)11-25(36)34-41(37,38)26-12-27-35(33-26)13-19(39-4)14-40-27/h7-10,12,15-17,19H,5-6,11,13-14H2,1-4H3,(H,34,36)/t16?,19-/m1/s1
InChIKeyTWTWEEPQZHTUNO-LRTDYKAYSA-N
XLogP5.42
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.11
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-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-propan-2-ylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide (CID 166008246) is 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-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-propan-2-ylphenyl]-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-propan-2-ylphenyl]-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(C)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-propan-2-ylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide?
The InChIKey is TWTWEEPQZHTUNO-LRTDYKAYSA-N. The full InChI is InChI=1S/C29H32ClF2N3O5S/c1-15(2)21-9-18(16(3)20-7-8-24(31)28(30)29(20)32)10-22(17-5-6-17)23(21)11-25(36)34-41(37,38)26-12-27-35(33-26)13-19(39-4)14-40-27/h7-10,12,15-17,19H,5-6,11,13-14H2,1-4H3,(H,34,36)/t16?,19-/m1/s1.
What are the key properties of 2-[4-[1-(3-chloro-2,4-difluorophenyl)ethyl]-2-cyclopropyl-6-propan-2-ylphenyl]-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-propan-2-ylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide has a molecular weight of 608.11 g/mol, XLogP of 5.42, 9 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-propan-2-ylphenyl]-N-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]sulfonyl]acetamide is sourced from PubChem (CID 166008246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).