N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide

C53H67FN10O5 — CID 168785897

About N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide

N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide (PubChem CID 168785897) has the molecular formula C53H67FN10O5 and a molecular weight of 943.18 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide
• PubChem CID: 168785897
• Molecular Formula: C53H67FN10O5
• Molecular Weight: 943.18 g/mol
• Exact Mass: 942.53
• IUPAC Name: N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide
• SMILES: C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CC3(CC(N4CCC(N5CCC(N6CCc7[nH]c8nnc(-c9ccccc9O)cc8c7[C@H]6C)CC5)CC4)C3)C2)C(C)(C)C)c(F)c1
• InChI: InChI=1S/C53H67FN10O5/c1-6-33-11-12-34(41(54)23-33)28-55-49(67)44-24-38(65)29-64(44)50(68)47(52(3,4)5)57-51(69)62-30-53(31-62)26-37(27-53)61-18-13-35(14-19-61)60-20-15-36(16-21-60)63-22-17-42-46(32(63)2)40-25-43(58-59-48(40)56-42)39-9-7-8-10-45(39)66/h1,7-12,23,25,32,35-38,44,47,65-66H,13-22,24,26-31H2,2-5H3,(H,55,67)(H,56,59)(H,57,69)/t32-,38-,44+,47-/m1/s1
• InChIKey: QYPBOEDOTBAPIA-NVSWVHJDSA-N
• XLogP: 5.17
• TPSA: 173.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.18
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide (CID 168785897) is N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide is C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CC3(CC(N4CCC(N5CCC(N6CCc7[nH]c8nnc(-c9ccccc9O)cc8c7[C@H]6C)CC5)CC4)C3)C2)C(C)(C)C)c(F)c1.

What is the InChIKey of N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide?

The InChIKey is QYPBOEDOTBAPIA-NVSWVHJDSA-N. The full InChI is InChI=1S/C53H67FN10O5/c1-6-33-11-12-34(41(54)23-33)28-55-49(67)44-24-38(65)29-64(44)50(68)47(52(3,4)5)57-51(69)62-30-53(31-62)26-37(27-53)61-18-13-35(14-19-61)60-20-15-36(16-21-60)63-22-17-42-46(32(63)2)40-25-43(58-59-48(40)56-42)39-9-7-8-10-45(39)66/h1,7-12,23,25,32,35-38,44,47,65-66H,13-22,24,26-31H2,2-5H3,(H,55,67)(H,56,59)(H,57,69)/t32-,38-,44+,47-/m1/s1.

What are the key properties of N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide?

N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide has a molecular weight of 943.18 g/mol, XLogP of 5.17, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4R)-2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[4-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]piperidin-1-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 168785897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).