(11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

C34H35F3N4O3S — CID 174095160

IUPAC(11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESC[C@H]1CC[C@]1(CC[S@@](=O)C(C)(C)C)c1ncc(-c2ccc3nc4n(c3c2)C2C[C@H]4NC(=O)c3cccc(OC(F)F)c32)cc1F
InChIInChI=1S/C34H35F3N4O3S/c1-18-10-11-34(18,12-13-45(43)33(2,3)4)29-22(35)14-20(17-38-29)19-8-9-23-25(15-19)41-26-16-24(30(41)39-23)40-31(42)21-6-5-7-27(28(21)26)44-32(36)37/h5-9,14-15,17-18,24,26,32H,10-13,16H2,1-4H3,(H,40,42)/t18-,24+,26?,34+,45+/m0/s1
InChIKeyRBWDONSUDLVAMJ-PGHNDMDWSA-N
MW636.74 g/mol
LogP7.22
Rot. Bonds7

About (11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

(11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 174095160) has the molecular formula C34H35F3N4O3S and a molecular weight of 636.74 g/mol. Its IUPAC name is (11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name(11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
PubChem CID174095160
Molecular FormulaC34H35F3N4O3S
Molecular Weight636.74 g/mol
Exact Mass636.24
IUPAC Name(11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESC[C@H]1CC[C@]1(CC[S@@](=O)C(C)(C)C)c1ncc(-c2ccc3nc4n(c3c2)C2C[C@H]4NC(=O)c3cccc(OC(F)F)c32)cc1F
InChIInChI=1S/C34H35F3N4O3S/c1-18-10-11-34(18,12-13-45(43)33(2,3)4)29-22(35)14-20(17-38-29)19-8-9-23-25(15-19)41-26-16-24(30(41)39-23)40-31(42)21-6-5-7-27(28(21)26)44-32(36)37/h5-9,14-15,17-18,24,26,32H,10-13,16H2,1-4H3,(H,40,42)/t18-,24+,26?,34+,45+/m0/s1
InChIKeyRBWDONSUDLVAMJ-PGHNDMDWSA-N
XLogP7.22
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Related Compounds

(1R,11R)-18-(difluoromethoxy)-5-(2-oxo-1H-pyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256552
(1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643536
(1R,11R)-18-(difluoromethoxy)-5-(4-dimethylphosphoryl-3,5-difluorophenyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643837
5-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256614
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
(1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 166711316
18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256542
(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
CID 145054441
CID 145054441
hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate)
CID 157332124
tetrasodium;2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate)
CID 161013569
(1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 175631871

Frequently Asked Questions

What is the IUPAC name of (11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (CID 174095160) is (11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is C[C@H]1CC[C@]1(CC[S@@](=O)C(C)(C)C)c1ncc(-c2ccc3nc4n(c3c2)C2C[C@H]4NC(=O)c3cccc(OC(F)F)c32)cc1F.
What is the InChIKey of (11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is RBWDONSUDLVAMJ-PGHNDMDWSA-N. The full InChI is InChI=1S/C34H35F3N4O3S/c1-18-10-11-34(18,12-13-45(43)33(2,3)4)29-22(35)14-20(17-38-29)19-8-9-23-25(15-19)41-26-16-24(30(41)39-23)40-31(42)21-6-5-7-27(28(21)26)44-32(36)37/h5-9,14-15,17-18,24,26,32H,10-13,16H2,1-4H3,(H,40,42)/t18-,24+,26?,34+,45+/m0/s1.
What are the key properties of (11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
(11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 636.74 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 174095160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).