2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide

C34H47FN4O3 — CID 167205053

About 2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide

2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (PubChem CID 167205053) has the molecular formula C34H47FN4O3 and a molecular weight of 578.77 g/mol. Its IUPAC name is 2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• PubChem CID: 167205053
• Molecular Formula: C34H47FN4O3
• Molecular Weight: 578.77 g/mol
• Exact Mass: 578.36
• IUPAC Name: 2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• SMILES: COC1(OC)CC(C(C(C)C)N2CC[C@H](Cc3cn(-c4ccc(F)cc4C(=O)N(C)C(C)C)c4cncc(C)c34)C2)C1
• InChI: InChI=1S/C34H47FN4O3/c1-21(2)32(26-15-34(16-26,41-7)42-8)38-12-11-24(19-38)13-25-20-39(30-18-36-17-23(5)31(25)30)29-10-9-27(35)14-28(29)33(40)37(6)22(3)4/h9-10,14,17-18,20-22,24,26,32H,11-13,15-16,19H2,1-8H3/t24-,32?/m1/s1
• InChIKey: LWZJLUSBPHBGIM-IFIVVKAWSA-N
• XLogP: 6.24
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.77
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (CID 167205053) is 2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide is COC1(OC)CC(C(C(C)C)N2CC[C@H](Cc3cn(-c4ccc(F)cc4C(=O)N(C)C(C)C)c4cncc(C)c34)C2)C1.

What is the InChIKey of 2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?

The InChIKey is LWZJLUSBPHBGIM-IFIVVKAWSA-N. The full InChI is InChI=1S/C34H47FN4O3/c1-21(2)32(26-15-34(16-26,41-7)42-8)38-12-11-24(19-38)13-25-20-39(30-18-36-17-23(5)31(25)30)29-10-9-27(35)14-28(29)33(40)37(6)22(3)4/h9-10,14,17-18,20-22,24,26,32H,11-13,15-16,19H2,1-8H3/t24-,32?/m1/s1.

What are the key properties of 2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?

2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 578.77 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S)-1-[1-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 167205053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).