tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane

C32H35ClF3N5O2 — CID 171524310

IUPACtert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane
SMILESCC.Cc1c(NC2CN(C(=O)OC(C)(C)C)C2)ncc2c1[C@@](C)(c1cccc(Cl)c1F)CN2c1cc(F)c(C#N)cc1F
InChIInChI=1S/C30H29ClF3N5O2.C2H6/c1-16-25-24(12-36-27(16)37-18-13-38(14-18)28(40)41-29(2,3)4)39(23-10-21(32)17(11-35)9-22(23)33)15-30(25,5)19-7-6-8-20(31)26(19)34;1-2/h6-10,12,18H,13-15H2,1-5H3,(H,36,37);1-2H3/t30-;/m1./s1
InChIKeySTDJMCXEBASKRH-VNUFCWELSA-N
MW614.11 g/mol
LogP7.85
Rot. Bonds4

About tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane

tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane (PubChem CID 171524310) has the molecular formula C32H35ClF3N5O2 and a molecular weight of 614.11 g/mol. Its IUPAC name is tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane
PubChem CID171524310
Molecular FormulaC32H35ClF3N5O2
Molecular Weight614.11 g/mol
Exact Mass613.24
IUPAC Nametert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane
SMILESCC.Cc1c(NC2CN(C(=O)OC(C)(C)C)C2)ncc2c1[C@@](C)(c1cccc(Cl)c1F)CN2c1cc(F)c(C#N)cc1F
InChIInChI=1S/C30H29ClF3N5O2.C2H6/c1-16-25-24(12-36-27(16)37-18-13-38(14-18)28(40)41-29(2,3)4)39(23-10-21(32)17(11-35)9-22(23)33)15-30(25,5)19-7-6-8-20(31)26(19)34;1-2/h6-10,12,18H,13-15H2,1-5H3,(H,36,37);1-2H3/t30-;/m1./s1
InChIKeySTDJMCXEBASKRH-VNUFCWELSA-N
XLogP7.85
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.11
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[[3-(3-chloro-2,4-difluorophenyl)-3,4-dimethyl-1-[4-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;propane
CID 171524572
tert-butyl 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-8-methyl-5-oxo-6,7-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]azetidine-1-carboxylate
CID 171608595
3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]azetidine-1-carboxamide
CID 171524413
tert-butyl 3-[[4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-1-oxo-2,3-dihydroisoquinolin-6-yl]amino]azetidine-1-carboxylate
CID 171524578
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-6-[[1-[(2R)-2-hydroxy-3-methoxy-2-methylpropanoyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one
CID 171608503
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-(1-methylimidazol-4-yl)-6-[[1-[(1R,2S)-2-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
CID 171608568
[3-[[(3R)-3-(3-chloro-2-fluorophenyl)-1-[(3Z)-3-ethylidene-4,5-dimethylhex-1-en-2-yl]-4-fluoro-3-methyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidin-1-yl]-(5-fluoro-5-methylpiperidin-2-yl)methanone;ethane
CID 171524342
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
CID 171608603
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate
CID 79303222
ethyl 4-[1-(3-chloro-2,4-difluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate
CID 171524554
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R)-1-(3-chloro-2-fluorophenyl)-1-cyanoethyl]-5-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-3-carboxylate
CID 171524282

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane (CID 171524310) is tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane is CC.Cc1c(NC2CN(C(=O)OC(C)(C)C)C2)ncc2c1[C@@](C)(c1cccc(Cl)c1F)CN2c1cc(F)c(C#N)cc1F.
What is the InChIKey of tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane?
The InChIKey is STDJMCXEBASKRH-VNUFCWELSA-N. The full InChI is InChI=1S/C30H29ClF3N5O2.C2H6/c1-16-25-24(12-36-27(16)37-18-13-38(14-18)28(40)41-29(2,3)4)39(23-10-21(32)17(11-35)9-22(23)33)15-30(25,5)19-7-6-8-20(31)26(19)34;1-2/h6-10,12,18H,13-15H2,1-5H3,(H,36,37);1-2H3/t30-;/m1./s1.
What are the key properties of tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane?
tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane has a molecular weight of 614.11 g/mol, XLogP of 7.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3S)-3-(3-chloro-2-fluorophenyl)-1-(4-cyano-2,5-difluorophenyl)-3,4-dimethyl-2H-pyrrolo[2,3-c]pyridin-5-yl]amino]azetidine-1-carboxylate;ethane is sourced from PubChem (CID 171524310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).