methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C25H31FN4O3 — CID 45160687

IUPACmethyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NC(C)Cc3ccccc3F)cnc2n1CCC(C)C
InChIInChI=1S/C25H31FN4O3/c1-15(2)10-11-30-23(25(32)33-5)22(29-17(4)31)20-13-19(14-27-24(20)30)28-16(3)12-18-8-6-7-9-21(18)26/h6-9,13-16,28H,10-12H2,1-5H3,(H,29,31)
InChIKeyHIYPCSDMFCLMDW-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.01
Rot. Bonds9

About methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45160687) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45160687
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Namemethyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NC(C)Cc3ccccc3F)cnc2n1CCC(C)C
InChIInChI=1S/C25H31FN4O3/c1-15(2)10-11-30-23(25(32)33-5)22(29-17(4)31)20-13-19(14-27-24(20)30)28-16(3)12-18-8-6-7-9-21(18)26/h6-9,13-16,28H,10-12H2,1-5H3,(H,29,31)
InChIKeyHIYPCSDMFCLMDW-UHFFFAOYSA-N
XLogP5.01
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45160687) is methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(NC(C)Cc3ccccc3F)cnc2n1CCC(C)C.
What is the InChIKey of methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is HIYPCSDMFCLMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-15(2)10-11-30-23(25(32)33-5)22(29-17(4)31)20-13-19(14-27-24(20)30)28-16(3)12-18-8-6-7-9-21(18)26/h6-9,13-16,28H,10-12H2,1-5H3,(H,29,31).
What are the key properties of methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-[1-(2-fluorophenyl)propan-2-ylamino]-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45160687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).