2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

C30H38F2N4O2 — CID 134329893

About 2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone

2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (PubChem CID 134329893) has the molecular formula C30H38F2N4O2 and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
• PubChem CID: 134329893
• Molecular Formula: C30H38F2N4O2
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.30
• IUPAC Name: 2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
• SMILES: Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN5CC(F)(F)C[C@H]5CO)CC4)cc3c2C(C)C)cc(C)n1
• InChI: InChI=1S/C30H38F2N4O2/c1-18(2)28-25-13-22(5-6-26(25)34-29(28)23-11-19(3)33-20(4)12-23)21-7-9-35(10-8-21)27(38)15-36-17-30(31,32)14-24(36)16-37/h5-6,11-13,18,21,24,34,37H,7-10,14-17H2,1-4H3/t24-/m0/s1
• InChIKey: NVLMPPBZRCDHIS-DEOSSOPVSA-N
• XLogP: 5.38
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone (CID 134329893) is 2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)CN5CC(F)(F)C[C@H]5CO)CC4)cc3c2C(C)C)cc(C)n1.

What is the InChIKey of 2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?

The InChIKey is NVLMPPBZRCDHIS-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H38F2N4O2/c1-18(2)28-25-13-22(5-6-26(25)34-29(28)23-11-19(3)33-20(4)12-23)21-7-9-35(10-8-21)27(38)15-36-17-30(31,32)14-24(36)16-37/h5-6,11-13,18,21,24,34,37H,7-10,14-17H2,1-4H3/t24-/m0/s1.

What are the key properties of 2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone?

2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 524.66 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134329893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).