5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide

C28H29FN4O4 — CID 25205604

IUPAC5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
SMILESCNC(=O)c1cc(F)cc(-c2ccc(OC(C)C)c(C(=O)NC(CO)Cc3c[nH]c4ccncc34)c2)c1
InChIInChI=1S/C28H29FN4O4/c1-16(2)37-26-5-4-17(18-8-19(27(35)30-3)10-21(29)9-18)12-23(26)28(36)33-22(15-34)11-20-13-32-25-6-7-31-14-24(20)25/h4-10,12-14,16,22,32,34H,11,15H2,1-3H3,(H,30,35)(H,33,36)
InChIKeyKVJVTXZFWQFSLA-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.85
Rot. Bonds9

About 5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide

5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide (PubChem CID 25205604) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is 5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
PubChem CID25205604
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Name5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
SMILESCNC(=O)c1cc(F)cc(-c2ccc(OC(C)C)c(C(=O)NC(CO)Cc3c[nH]c4ccncc34)c2)c1
InChIInChI=1S/C28H29FN4O4/c1-16(2)37-26-5-4-17(18-8-19(27(35)30-3)10-21(29)9-18)12-23(26)28(36)33-22(15-34)11-20-13-32-25-6-7-31-14-24(20)25/h4-10,12-14,16,22,32,34H,11,15H2,1-3H3,(H,30,35)(H,33,36)
InChIKeyKVJVTXZFWQFSLA-UHFFFAOYSA-N
XLogP3.85
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide (CID 25205604) is 5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide is CNC(=O)c1cc(F)cc(-c2ccc(OC(C)C)c(C(=O)NC(CO)Cc3c[nH]c4ccncc34)c2)c1.
What is the InChIKey of 5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?
The InChIKey is KVJVTXZFWQFSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-16(2)37-26-5-4-17(18-8-19(27(35)30-3)10-21(29)9-18)12-23(26)28(36)33-22(15-34)11-20-13-32-25-6-7-31-14-24(20)25/h4-10,12-14,16,22,32,34H,11,15H2,1-3H3,(H,30,35)(H,33,36).
What are the key properties of 5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide?
5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide has a molecular weight of 504.56 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[1-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 25205604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).