[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate

C35H32Cl2F2N10O8S — CID 167604721

About [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate

[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate (PubChem CID 167604721) has the molecular formula C35H32Cl2F2N10O8S and a molecular weight of 861.67 g/mol. Its IUPAC name is [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate
• PubChem CID: 167604721
• Molecular Formula: C35H32Cl2F2N10O8S
• Molecular Weight: 861.67 g/mol
• Exact Mass: 860.15
• IUPAC Name: [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ncc(O)cc2F)cnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cc2F)cnn1C)c1cccnc1Cl
• InChI: InChI=1S/C18H17ClFN5O5S.C17H15ClFN5O3/c1-10(12-5-4-6-21-16(12)19)29-18(26)24-17-13(9-23-25(17)2)15-14(20)7-11(8-22-15)30-31(3,27)28;1-9(11-4-3-5-20-15(11)18)27-17(26)23-16-12(8-22-24(16)2)14-13(19)6-10(25)7-21-14/h4-10H,1-3H3,(H,24,26);3-9,25H,1-2H3,(H,23,26)/t10-;9-/m11/s1
• InChIKey: KFLJZIOGIJIMIF-AYEYZUDDSA-N
• XLogP: 7.00
• TPSA: 227.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.67
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate?

The IUPAC name of [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate (CID 167604721) is [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate.

What is the SMILES notation for [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate?

The canonical SMILES for [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ncc(O)cc2F)cnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cc2F)cnn1C)c1cccnc1Cl.

What is the InChIKey of [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate?

The InChIKey is KFLJZIOGIJIMIF-AYEYZUDDSA-N. The full InChI is InChI=1S/C18H17ClFN5O5S.C17H15ClFN5O3/c1-10(12-5-4-6-21-16(12)19)29-18(26)24-17-13(9-23-25(17)2)15-14(20)7-11(8-22-15)30-31(3,27)28;1-9(11-4-3-5-20-15(11)18)27-17(26)23-16-12(8-22-24(16)2)14-13(19)6-10(25)7-21-14/h4-10H,1-3H3,(H,24,26);3-9,25H,1-2H3,(H,23,26)/t10-;9-/m11/s1.

What are the key properties of [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate?

[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate has a molecular weight of 861.67 g/mol, XLogP of 7.00, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[4-(3-fluoro-5-hydroxy-2-pyridinyl)-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 167604721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).