N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C30H36BrF2N5O2 — CID 68937853

About N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 68937853) has the molecular formula C30H36BrF2N5O2 and a molecular weight of 616.55 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 68937853
• Molecular Formula: C30H36BrF2N5O2
• Molecular Weight: 616.55 g/mol
• Exact Mass: 615.20
• IUPAC Name: N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCN(c2ncc(Br)cn2)C1
• InChI: InChI=1S/C30H36BrF2N5O2/c1-19(39)37-26(12-20-10-24(32)14-25(33)11-20)27(40)17-36-30(22-7-5-6-21(13-22)29(2,3)4)8-9-38(18-30)28-34-15-23(31)16-35-28/h5-7,10-11,13-16,26-27,36,40H,8-9,12,17-18H2,1-4H3,(H,37,39)/t26-,27-,30?/m0/s1
• InChIKey: UJNWJCJCIZOILQ-WPVVHWIUSA-N
• XLogP: 4.62
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 68937853) is N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCN(c2ncc(Br)cn2)C1.

What is the InChIKey of N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is UJNWJCJCIZOILQ-WPVVHWIUSA-N. The full InChI is InChI=1S/C30H36BrF2N5O2/c1-19(39)37-26(12-20-10-24(32)14-25(33)11-20)27(40)17-36-30(22-7-5-6-21(13-22)29(2,3)4)8-9-38(18-30)28-34-15-23(31)16-35-28/h5-7,10-11,13-16,26-27,36,40H,8-9,12,17-18H2,1-4H3,(H,37,39)/t26-,27-,30?/m0/s1.

What are the key properties of N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 616.55 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68937853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).