N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide

C32H35FN6O2 — CID 134347721

About N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide

N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 134347721) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
• PubChem CID: 134347721
• Molecular Formula: C32H35FN6O2
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.28
• IUPAC Name: N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1-n1cc([C@@H]2CCCN(Cc3ccc4[nH]c(=O)[nH]c4c3)C2)c2ccncc21)C(C)C
• InChI: InChI=1S/C32H35FN6O2/c1-4-38(20(2)3)31(40)25-15-23(33)8-10-29(25)39-19-26(24-11-12-34-16-30(24)39)22-6-5-13-37(18-22)17-21-7-9-27-28(14-21)36-32(41)35-27/h7-12,14-16,19-20,22H,4-6,13,17-18H2,1-3H3,(H2,35,36,41)/t22-/m1/s1
• InChIKey: LYVXXNISTLLPOO-JOCHJYFZSA-N
• XLogP: 5.58
• TPSA: 90.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

The IUPAC name of N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide (CID 134347721) is N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide.

What is the SMILES notation for N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

The canonical SMILES for N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1-n1cc([C@@H]2CCCN(Cc3ccc4[nH]c(=O)[nH]c4c3)C2)c2ccncc21)C(C)C.

What is the InChIKey of N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

The InChIKey is LYVXXNISTLLPOO-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H35FN6O2/c1-4-38(20(2)3)31(40)25-15-23(33)8-10-29(25)39-19-26(24-11-12-34-16-30(24)39)22-6-5-13-37(18-22)17-21-7-9-27-28(14-21)36-32(41)35-27/h7-12,14-16,19-20,22H,4-6,13,17-18H2,1-3H3,(H2,35,36,41)/t22-/m1/s1.

What are the key properties of N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 554.67 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 134347721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).