[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C42H39Cl2F2N15O6 — CID 167301753

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 167301753) has the molecular formula C42H39Cl2F2N15O6 and a molecular weight of 958.77 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 167301753
• Molecular Formula: C42H39Cl2F2N15O6
• Molecular Weight: 958.77 g/mol
• Exact Mass: 957.26
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: CC(C#N)C(=O)Nc1ccc(-c2nnn(CCC3(C(=O)Nc4ccc(-c5nnn(C)c5NC(=O)O[C@H](C)c5cccnc5Cl)nc4)CC(F)(F)C3)c2NC(=O)O[C@H](C)c2cccnc2Cl)nc1
• InChI: InChI=1S/C42H39Cl2F2N15O6/c1-22(17-47)37(62)52-25-9-11-30(50-18-25)32-36(55-40(65)67-24(3)28-8-6-15-49-34(28)44)61(59-57-32)16-13-41(20-42(45,46)21-41)38(63)53-26-10-12-29(51-19-26)31-35(60(4)58-56-31)54-39(64)66-23(2)27-7-5-14-48-33(27)43/h5-12,14-15,18-19,22-24H,13,16,20-21H2,1-4H3,(H,52,62)(H,53,63)(H,54,64)(H,55,65)/t22?,23-,24-/m1/s1
• InChIKey: HWIBVVZFCDWXAQ-HEYJASKDSA-N
• XLogP: 7.79
• TPSA: 271.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.77
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 167301753) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is CC(C#N)C(=O)Nc1ccc(-c2nnn(CCC3(C(=O)Nc4ccc(-c5nnn(C)c5NC(=O)O[C@H](C)c5cccnc5Cl)nc4)CC(F)(F)C3)c2NC(=O)O[C@H](C)c2cccnc2Cl)nc1.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is HWIBVVZFCDWXAQ-HEYJASKDSA-N. The full InChI is InChI=1S/C42H39Cl2F2N15O6/c1-22(17-47)37(62)52-25-9-11-30(50-18-25)32-36(55-40(65)67-24(3)28-8-6-15-49-34(28)44)61(59-57-32)16-13-41(20-42(45,46)21-41)38(63)53-26-10-12-29(51-19-26)31-35(60(4)58-56-31)54-39(64)66-23(2)27-7-5-14-48-33(27)43/h5-12,14-15,18-19,22-24H,13,16,20-21H2,1-4H3,(H,52,62)(H,53,63)(H,54,64)(H,55,65)/t22?,23-,24-/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 958.77 g/mol, XLogP of 7.79, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 167301753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).