tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

C28H33FN4O3 — CID 134347669

About tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134347669) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 134347669
• Molecular Formula: C28H33FN4O3
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.25
• IUPAC Name: tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2=CN(C(=O)OC(C)(C)C)CCC2)c2ccncc21
• InChI: InChI=1S/C28H33FN4O3/c1-18(2)31(6)26(34)22-14-20(29)9-10-24(22)33-17-23(21-11-12-30-15-25(21)33)19-8-7-13-32(16-19)27(35)36-28(3,4)5/h9-12,14-18H,7-8,13H2,1-6H3
• InChIKey: PAZKAVGNNCSRHW-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 134347669) is tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2=CN(C(=O)OC(C)(C)C)CCC2)c2ccncc21.

What is the InChIKey of tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is PAZKAVGNNCSRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-18(2)31(6)26(34)22-14-20(29)9-10-24(22)33-17-23(21-11-12-30-15-25(21)33)19-8-7-13-32(16-19)27(35)36-28(3,4)5/h9-12,14-18H,7-8,13H2,1-6H3.

What are the key properties of tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134347669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).