3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide

C28H36FN5O3 — CID 155622374

About 3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide

3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide (PubChem CID 155622374) has the molecular formula C28H36FN5O3 and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide
• PubChem CID: 155622374
• Molecular Formula: C28H36FN5O3
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.28
• IUPAC Name: 3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide
• SMILES: C[C@H]1CCCCN1C(=O)C[C@H](C(=O)NC1(c2nc3c(F)cccc3[nH]2)CC1)C1C(C(N)=O)CC12CCC2
• InChI: InChI=1S/C28H36FN5O3/c1-16-6-2-3-13-34(16)21(35)14-17(22-18(24(30)36)15-27(22)9-5-10-27)25(37)33-28(11-12-28)26-31-20-8-4-7-19(29)23(20)32-26/h4,7-8,16-18,22H,2-3,5-6,9-15H2,1H3,(H2,30,36)(H,31,32)(H,33,37)/t16-,17-,18?,22?/m0/s1
• InChIKey: GWWYUUJYZJBUBI-TWTVVONZSA-N
• XLogP: 3.51
• TPSA: 121.18 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	509.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide?

The IUPAC name of 3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide (CID 155622374) is 3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide.

What is the SMILES notation for 3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide?

The canonical SMILES for 3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide is C[C@H]1CCCCN1C(=O)C[C@H](C(=O)NC1(c2nc3c(F)cccc3[nH]2)CC1)C1C(C(N)=O)CC12CCC2.

What is the InChIKey of 3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide?

The InChIKey is GWWYUUJYZJBUBI-TWTVVONZSA-N. The full InChI is InChI=1S/C28H36FN5O3/c1-16-6-2-3-13-34(16)21(35)14-17(22-18(24(30)36)15-27(22)9-5-10-27)25(37)33-28(11-12-28)26-31-20-8-4-7-19(29)23(20)32-26/h4,7-8,16-18,22H,2-3,5-6,9-15H2,1H3,(H2,30,36)(H,31,32)(H,33,37)/t16-,17-,18?,22?/m0/s1.

What are the key properties of 3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide?

3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-[[1-(4-fluoro-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 155622374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).