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

C33H45FN4O3 — CID 167205037

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

2-[3-[[(3S)-1-[(3R)-1-(1,3-dioxolan-2-yl)-4-methylpentan-3-yl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (PubChem CID 167205037) has the molecular formula C33H45FN4O3 and a molecular weight of 564.75 g/mol. Its IUPAC name is 2-[3-[[(3S)-1-[(3R)-1-(1,3-dioxolan-2-yl)-4-methylpentan-3-yl]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-[(3R)-1-(1,3-dioxolan-2-yl)-4-methylpentan-3-yl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• PubChem CID: 167205037
• Molecular Formula: C33H45FN4O3
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.35
• IUPAC Name: 2-[3-[[(3S)-1-[(3R)-1-(1,3-dioxolan-2-yl)-4-methylpentan-3-yl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• SMILES: Cc1cncc2c1c(C[C@H]1CCN([C@H](CCC3OCCO3)C(C)C)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C
• InChI: InChI=1S/C33H45FN4O3/c1-21(2)28(9-10-31-40-13-14-41-31)37-12-11-24(19-37)15-25-20-38(30-18-35-17-23(5)32(25)30)29-8-7-26(34)16-27(29)33(39)36(6)22(3)4/h7-8,16-18,20-22,24,28,31H,9-15,19H2,1-6H3/t24-,28-/m1/s1
• InChIKey: NCVGKUDKSPJPBK-UFHPHHKVSA-N
• XLogP: 6.00
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-1-[(3R)-1-(1,3-dioxolan-2-yl)-4-methylpentan-3-yl]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-[(3R)-1-(1,3-dioxolan-2-yl)-4-methylpentan-3-yl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (CID 167205037) is 2-[3-[[(3S)-1-[(3R)-1-(1,3-dioxolan-2-yl)-4-methylpentan-3-yl]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-[(3R)-1-(1,3-dioxolan-2-yl)-4-methylpentan-3-yl]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-[(3R)-1-(1,3-dioxolan-2-yl)-4-methylpentan-3-yl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide is Cc1cncc2c1c(C[C@H]1CCN([C@H](CCC3OCCO3)C(C)C)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C.

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

The InChIKey is NCVGKUDKSPJPBK-UFHPHHKVSA-N. The full InChI is InChI=1S/C33H45FN4O3/c1-21(2)28(9-10-31-40-13-14-41-31)37-12-11-24(19-37)15-25-20-38(30-18-35-17-23(5)32(25)30)29-8-7-26(34)16-27(29)33(39)36(6)22(3)4/h7-8,16-18,20-22,24,28,31H,9-15,19H2,1-6H3/t24-,28-/m1/s1.

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

2-[3-[[(3S)-1-[(3R)-1-(1,3-dioxolan-2-yl)-4-methylpentan-3-yl]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 564.75 g/mol, XLogP of 6.00, 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-[(3R)-1-(1,3-dioxolan-2-yl)-4-methylpentan-3-yl]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 167205037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).