[3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate

C33H32F3N7O5 — CID 146404721

IUPAC[3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate
SMILESCC(=O)OCc1nc(-c2cnc(C)nc2)cc2c(C(C)=O)cn(CC(=O)N3C(C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(C)C[C@@H]34)c12
InChIInChI=1S/C33H32F3N7O5/c1-16-6-7-26(33(34,35)36)40-30(16)41-31(47)25-9-32(5)10-27(32)43(25)28(46)14-42-13-22(17(2)44)21-8-23(20-11-37-18(3)38-12-20)39-24(29(21)42)15-48-19(4)45/h6-8,11-13,25,27H,9-10,14-15H2,1-5H3,(H,40,41,47)/t25?,27-,32+/m1/s1
InChIKeyGHPLMVFQTGHAPT-RHEVWBKUSA-N
MW663.66 g/mol
LogP4.81
Rot. Bonds8

About [3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate

[3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate (PubChem CID 146404721) has the molecular formula C33H32F3N7O5 and a molecular weight of 663.66 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate
PubChem CID146404721
Molecular FormulaC33H32F3N7O5
Molecular Weight663.66 g/mol
Exact Mass663.24
IUPAC Name[3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate
SMILESCC(=O)OCc1nc(-c2cnc(C)nc2)cc2c(C(C)=O)cn(CC(=O)N3C(C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(C)C[C@@H]34)c12
InChIInChI=1S/C33H32F3N7O5/c1-16-6-7-26(33(34,35)36)40-30(16)41-31(47)25-9-32(5)10-27(32)43(25)28(46)14-42-13-22(17(2)44)21-8-23(20-11-37-18(3)38-12-20)39-24(29(21)42)15-48-19(4)45/h6-8,11-13,25,27H,9-10,14-15H2,1-5H3,(H,40,41,47)/t25?,27-,32+/m1/s1
InChIKeyGHPLMVFQTGHAPT-RHEVWBKUSA-N
XLogP4.81
TPSA149.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.66
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate?
The IUPAC name of [3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate (CID 146404721) is [3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate.
What is the SMILES notation for [3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate?
The canonical SMILES for [3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate is CC(=O)OCc1nc(-c2cnc(C)nc2)cc2c(C(C)=O)cn(CC(=O)N3C(C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(C)C[C@@H]34)c12.
What is the InChIKey of [3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate?
The InChIKey is GHPLMVFQTGHAPT-RHEVWBKUSA-N. The full InChI is InChI=1S/C33H32F3N7O5/c1-16-6-7-26(33(34,35)36)40-30(16)41-31(47)25-9-32(5)10-27(32)43(25)28(46)14-42-13-22(17(2)44)21-8-23(20-11-37-18(3)38-12-20)39-24(29(21)42)15-48-19(4)45/h6-8,11-13,25,27H,9-10,14-15H2,1-5H3,(H,40,41,47)/t25?,27-,32+/m1/s1.
What are the key properties of [3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate?
[3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate has a molecular weight of 663.66 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(1R,5R)-5-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrrolo[2,3-c]pyridin-7-yl]methyl acetate is sourced from PubChem (CID 146404721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).