(R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide

C33H32F3N7O2S — CID 138514250

About (R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide

(R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide (PubChem CID 138514250) has the molecular formula C33H32F3N7O2S and a molecular weight of 647.73 g/mol. Its IUPAC name is (R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 138514250
• Molecular Formula: C33H32F3N7O2S
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.23
• IUPAC Name: (R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide
• SMILES: Cc1nnc2n1[C@@H]1C[C@H](c3c(OC(F)F)cccc3-2)n2c1nc1ccc(-c3cnc(C4(N[S@](=O)C(C)(C)C)CCC4)c(F)c3)cc12
• InChI: InChI=1S/C33H32F3N7O2S/c1-17-39-40-29-20-7-5-8-26(45-31(35)36)27(20)24-15-25(42(17)29)30-38-22-10-9-18(14-23(22)43(24)30)19-13-21(34)28(37-16-19)33(11-6-12-33)41-46(44)32(2,3)4/h5,7-10,13-14,16,24-25,31,41H,6,11-12,15H2,1-4H3/t24-,25-,46-/m1/s1
• InChIKey: LJLXZQDAZLMBLZ-IYSYOBQHSA-N
• XLogP: 6.73
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide (CID 138514250) is (R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide is Cc1nnc2n1[C@@H]1C[C@H](c3c(OC(F)F)cccc3-2)n2c1nc1ccc(-c3cnc(C4(N[S@](=O)C(C)(C)C)CCC4)c(F)c3)cc12.

What is the InChIKey of (R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide?

The InChIKey is LJLXZQDAZLMBLZ-IYSYOBQHSA-N. The full InChI is InChI=1S/C33H32F3N7O2S/c1-17-39-40-29-20-7-5-8-26(45-31(35)36)27(20)24-15-25(42(17)29)30-38-22-10-9-18(14-23(22)43(24)30)19-13-21(34)28(37-16-19)33(11-6-12-33)41-46(44)32(2,3)4/h5,7-10,13-14,16,24-25,31,41H,6,11-12,15H2,1-4H3/t24-,25-,46-/m1/s1.

What are the key properties of (R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide?

(R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide has a molecular weight of 647.73 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[1-[5-[(1R,13R)-11-(difluoromethoxy)-3-methyl-2,4,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaen-17-yl]-3-fluoro-2-pyridinyl]cyclobutyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 138514250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).