5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide

C28H35FN4O2 — CID 169016390

About 5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide

5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 169016390) has the molecular formula C28H35FN4O2 and a molecular weight of 478.61 g/mol. Its IUPAC name is 5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
• PubChem CID: 169016390
• Molecular Formula: C28H35FN4O2
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.27
• IUPAC Name: 5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
• SMILES: Cc1cncc2c1c(CC1CN(C[C@@H]3CCOC3)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C
• InChI: InChI=1S/C28H35FN4O2/c1-18(2)31(4)28(34)24-10-23(29)5-6-25(24)33-16-22(27-19(3)11-30-12-26(27)33)9-21-14-32(15-21)13-20-7-8-35-17-20/h5-6,10-12,16,18,20-21H,7-9,13-15,17H2,1-4H3/t20-/m0/s1
• InChIKey: MKDQRJJBYATVMM-FQEVSTJZSA-N
• XLogP: 4.46
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

The IUPAC name of 5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide (CID 169016390) is 5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

The canonical SMILES for 5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide is Cc1cncc2c1c(CC1CN(C[C@@H]3CCOC3)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C.

What is the InChIKey of 5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

The InChIKey is MKDQRJJBYATVMM-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H35FN4O2/c1-18(2)31(4)28(34)24-10-23(29)5-6-25(24)33-16-22(27-19(3)11-30-12-26(27)33)9-21-14-32(15-21)13-20-7-8-35-17-20/h5-6,10-12,16,18,20-21H,7-9,13-15,17H2,1-4H3/t20-/m0/s1.

What are the key properties of 5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 478.61 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 169016390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).