3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile

C35H33F3N4O3S — CID 159867989

About 3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile

3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile (PubChem CID 159867989) has the molecular formula C35H33F3N4O3S and a molecular weight of 646.74 g/mol. Its IUPAC name is 3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile
• PubChem CID: 159867989
• Molecular Formula: C35H33F3N4O3S
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.22
• IUPAC Name: 3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile
• SMILES: CC1(C#N)CC(C[S@@](=O)C(C)(C)C)(c2ncc(-c3ccc4nc5n(c4c3)[C@H]3C[C@H]5CC(=O)c4cccc(OC(F)F)c43)cc2F)C1
• InChI: InChI=1S/C35H33F3N4O3S/c1-33(2,3)46(44)18-35(15-34(4,16-35)17-39)30-23(36)10-21(14-40-30)19-8-9-24-25(11-19)42-26-12-20(31(42)41-24)13-27(43)22-6-5-7-28(29(22)26)45-32(37)38/h5-11,14,20,26,32H,12-13,15-16,18H2,1-4H3/t20-,26-,34?,35?,46+/m0/s1
• InChIKey: NRYZHWQHZDHXJS-RVQDDBDASA-N
• XLogP: 7.61
• TPSA: 97.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile?

The IUPAC name of 3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile (CID 159867989) is 3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile?

The canonical SMILES for 3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile is CC1(C#N)CC(C[S@@](=O)C(C)(C)C)(c2ncc(-c3ccc4nc5n(c4c3)[C@H]3C[C@H]5CC(=O)c4cccc(OC(F)F)c43)cc2F)C1.

What is the InChIKey of 3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile?

The InChIKey is NRYZHWQHZDHXJS-RVQDDBDASA-N. The full InChI is InChI=1S/C35H33F3N4O3S/c1-33(2,3)46(44)18-35(15-34(4,16-35)17-39)30-23(36)10-21(14-40-30)19-8-9-24-25(11-19)42-26-12-20(31(42)41-24)13-27(43)22-6-5-7-28(29(22)26)45-32(37)38/h5-11,14,20,26,32H,12-13,15-16,18H2,1-4H3/t20-,26-,34?,35?,46+/m0/s1.

What are the key properties of 3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile?

3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile has a molecular weight of 646.74 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(R)-tert-butylsulfinyl]methyl]-3-[5-[(1S,11S)-18-(difluoromethoxy)-13-oxo-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-3-fluoro-2-pyridinyl]-1-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 159867989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).