3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide

C35H41F2N3O3 — CID 21084911

About 3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide

3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide (PubChem CID 21084911) has the molecular formula C35H41F2N3O3 and a molecular weight of 589.73 g/mol. Its IUPAC name is 3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide
• PubChem CID: 21084911
• Molecular Formula: C35H41F2N3O3
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.31
• IUPAC Name: 3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide
• SMILES: C#Cc1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)c3ccc(CCOC)c(NCCCC)c3)CC2)c1
• InChI: InChI=1S/C35H41F2N3O3/c1-4-6-15-38-31-21-27(11-10-26(31)12-16-43-3)34(42)40-32(20-25-18-29(36)22-30(37)19-25)33(41)23-39-35(13-14-35)28-9-7-8-24(5-2)17-28/h2,7-11,17-19,21-22,32-33,38-39,41H,4,6,12-16,20,23H2,1,3H3,(H,40,42)
• InChIKey: UFTLSGLWHIQXMH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 82.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide?

The IUPAC name of 3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide (CID 21084911) is 3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide.

What is the SMILES notation for 3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide?

The canonical SMILES for 3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide is C#Cc1cccc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)c3ccc(CCOC)c(NCCCC)c3)CC2)c1.

What is the InChIKey of 3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide?

The InChIKey is UFTLSGLWHIQXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N3O3/c1-4-6-15-38-31-21-27(11-10-26(31)12-16-43-3)34(42)40-32(20-25-18-29(36)22-30(37)19-25)33(41)23-39-35(13-14-35)28-9-7-8-24(5-2)17-28/h2,7-11,17-19,21-22,32-33,38-39,41H,4,6,12-16,20,23H2,1,3H3,(H,40,42).

What are the key properties of 3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide?

3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide has a molecular weight of 589.73 g/mol, XLogP of 5.33, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(butylamino)-N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethynylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]-4-(2-methoxyethyl)benzamide is sourced from PubChem (CID 21084911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).