N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide

C52H60F3N11O5 — CID 167284665

About N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide

N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide (PubChem CID 167284665) has the molecular formula C52H60F3N11O5 and a molecular weight of 976.12 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide
• PubChem CID: 167284665
• Molecular Formula: C52H60F3N11O5
• Molecular Weight: 976.12 g/mol
• Exact Mass: 975.47
• IUPAC Name: N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide
• SMILES: C#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CCC(N3CCC(c4cnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@H]5C(F)(F)F)nc4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H60F3N11O5/c1-6-31-11-13-32(14-12-31)30(2)58-47(69)41-25-36(67)29-66(41)48(70)44(51(3,4)5)60-50(71)64-22-17-35(18-23-64)63-20-15-33(16-21-63)34-27-56-49(57-28-34)65-24-19-39-43(45(65)52(53,54)55)38-26-40(61-62-46(38)59-39)37-9-7-8-10-42(37)68/h1,7-14,26-28,30,33,35-36,41,44-45,67-68H,15-25,29H2,2-5H3,(H,58,69)(H,59,62)(H,60,71)/t30-,36+,41-,44+,45-/m0/s1
• InChIKey: YIIWWKORIGQSDP-IXHCHPCVSA-N
• XLogP: 6.38
• TPSA: 196.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.12
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide (CID 167284665) is N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide is C#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CCC(N3CCC(c4cnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@H]5C(F)(F)F)nc4)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide?

The InChIKey is YIIWWKORIGQSDP-IXHCHPCVSA-N. The full InChI is InChI=1S/C52H60F3N11O5/c1-6-31-11-13-32(14-12-31)30(2)58-47(69)41-25-36(67)29-66(41)48(70)44(51(3,4)5)60-50(71)64-22-17-35(18-23-64)63-20-15-33(16-21-63)34-27-56-49(57-28-34)65-24-19-39-43(45(65)52(53,54)55)38-26-40(61-62-46(38)59-39)37-9-7-8-10-42(37)68/h1,7-14,26-28,30,33,35-36,41,44-45,67-68H,15-25,29H2,2-5H3,(H,58,69)(H,59,62)(H,60,71)/t30-,36+,41-,44+,45-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide?

N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide has a molecular weight of 976.12 g/mol, XLogP of 6.38, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 167284665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).