2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide

C32H35F4N3O5S — CID 76667354

IUPAC2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
SMILESCCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(=O)NC(C)c3ccc(OC)cc3)C(F)(F)F)[nH]c2cn1
InChIInChI=1S/C32H35F4N3O5S/c1-6-45(42,43)28-14-21-13-23(39-27(21)17-37-28)16-31(41,32(34,35)36)18-30(3,4)26-12-9-22(33)15-25(26)29(40)38-19(2)20-7-10-24(44-5)11-8-20/h7-15,17,19,39,41H,6,16,18H2,1-5H3,(H,38,40)
InChIKeyIBQCREMLNFPDOX-UHFFFAOYSA-N
MW649.71 g/mol
LogP6.20
Rot. Bonds11

About 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide

2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide (PubChem CID 76667354) has the molecular formula C32H35F4N3O5S and a molecular weight of 649.71 g/mol. Its IUPAC name is 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
PubChem CID76667354
Molecular FormulaC32H35F4N3O5S
Molecular Weight649.71 g/mol
Exact Mass649.22
IUPAC Name2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
SMILESCCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(=O)NC(C)c3ccc(OC)cc3)C(F)(F)F)[nH]c2cn1
InChIInChI=1S/C32H35F4N3O5S/c1-6-45(42,43)28-14-21-13-23(39-27(21)17-37-28)16-31(41,32(34,35)36)18-30(3,4)26-12-9-22(33)15-25(26)29(40)38-19(2)20-7-10-24(44-5)11-8-20/h7-15,17,19,39,41H,6,16,18H2,1-5H3,(H,38,40)
InChIKeyIBQCREMLNFPDOX-UHFFFAOYSA-N
XLogP6.20
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.71
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide (CID 76667354) is 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide is CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccc(F)cc3C(=O)NC(C)c3ccc(OC)cc3)C(F)(F)F)[nH]c2cn1.
What is the InChIKey of 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide?
The InChIKey is IBQCREMLNFPDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F4N3O5S/c1-6-45(42,43)28-14-21-13-23(39-27(21)17-37-28)16-31(41,32(34,35)36)18-30(3,4)26-12-9-22(33)15-25(26)29(40)38-19(2)20-7-10-24(44-5)11-8-20/h7-15,17,19,39,41H,6,16,18H2,1-5H3,(H,38,40).
What are the key properties of 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide?
2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide has a molecular weight of 649.71 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 76667354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).