2-[3-[[(3S)-1-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-3-yl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide

C37H53FN6O2 — CID 167205004

About 2-[3-[[(3S)-1-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-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-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-3-yl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (PubChem CID 167205004) has the molecular formula C37H53FN6O2 and a molecular weight of 632.87 g/mol. Its IUPAC name is 2-[3-[[(3S)-1-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-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-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-3-yl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• PubChem CID: 167205004
• Molecular Formula: C37H53FN6O2
• Molecular Weight: 632.87 g/mol
• Exact Mass: 632.42
• IUPAC Name: 2-[3-[[(3S)-1-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-3-yl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• SMILES: CC(=O)N1CCN(CCC[C@@H](C(C)C)N2CC[C@H](Cc3cn(-c4ccc(F)cc4C(=O)N(C)C(C)C)c4cncc(C)c34)C2)CC1
• InChI: InChI=1S/C37H53FN6O2/c1-25(2)33(9-8-13-41-15-17-42(18-16-41)28(6)45)43-14-12-29(23-43)19-30-24-44(35-22-39-21-27(5)36(30)35)34-11-10-31(38)20-32(34)37(46)40(7)26(3)4/h10-11,20-22,24-26,29,33H,8-9,12-19,23H2,1-7H3/t29-,33+/m1/s1
• InChIKey: UYGBDZBADAQBFR-CPBHLAHYSA-N
• XLogP: 5.79
• TPSA: 64.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.87
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-1-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-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-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-3-yl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (CID 167205004) is 2-[3-[[(3S)-1-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-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-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-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-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-3-yl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide is CC(=O)N1CCN(CCC[C@@H](C(C)C)N2CC[C@H](Cc3cn(-c4ccc(F)cc4C(=O)N(C)C(C)C)c4cncc(C)c34)C2)CC1.

What is the InChIKey of 2-[3-[[(3S)-1-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-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 UYGBDZBADAQBFR-CPBHLAHYSA-N. The full InChI is InChI=1S/C37H53FN6O2/c1-25(2)33(9-8-13-41-15-17-42(18-16-41)28(6)45)43-14-12-29(23-43)19-30-24-44(35-22-39-21-27(5)36(30)35)34-11-10-31(38)20-32(34)37(46)40(7)26(3)4/h10-11,20-22,24-26,29,33H,8-9,12-19,23H2,1-7H3/t29-,33+/m1/s1.

What are the key properties of 2-[3-[[(3S)-1-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-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-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-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 632.87 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S)-1-[(3S)-6-(4-acetylpiperazin-1-yl)-2-methylhexan-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 167205004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).