N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide

C28H35F2N5O2 — CID 89246692

About N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide

N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide (PubChem CID 89246692) has the molecular formula C28H35F2N5O2 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 89246692
• Molecular Formula: C28H35F2N5O2
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.28
• IUPAC Name: N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)NC1CCN(CCN(C(=O)Nc2ccc(F)c(F)c2)[C@H]2CC[C@@]3(c4cccc(N)c4)CC3C2)C1
• InChI: InChI=1S/C28H35F2N5O2/c1-18(36)32-23-8-10-34(17-23)11-12-35(27(37)33-22-5-6-25(29)26(30)15-22)24-7-9-28(16-20(28)14-24)19-3-2-4-21(31)13-19/h2-6,13,15,20,23-24H,7-12,14,16-17,31H2,1H3,(H,32,36)(H,33,37)/t20?,23?,24-,28-/m0/s1
• InChIKey: YDCHTBZGQOIUCT-ZFJULLQGSA-N
• XLogP: 4.10
• TPSA: 90.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide (CID 89246692) is N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(CCN(C(=O)Nc2ccc(F)c(F)c2)[C@H]2CC[C@@]3(c4cccc(N)c4)CC3C2)C1.

What is the InChIKey of N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide?

The InChIKey is YDCHTBZGQOIUCT-ZFJULLQGSA-N. The full InChI is InChI=1S/C28H35F2N5O2/c1-18(36)32-23-8-10-34(17-23)11-12-35(27(37)33-22-5-6-25(29)26(30)15-22)24-7-9-28(16-20(28)14-24)19-3-2-4-21(31)13-19/h2-6,13,15,20,23-24H,7-12,14,16-17,31H2,1H3,(H,32,36)(H,33,37)/t20?,23?,24-,28-/m0/s1.

What are the key properties of N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide?

N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide has a molecular weight of 511.62 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[(3S,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-[(3,4-difluorophenyl)carbamoyl]amino]ethyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 89246692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).