[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

C36H49ClF3N5O — CID 171524342

IUPAC[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
SMILESC=C(/C(=C\C)C(C)C(C)C)N1C[C@](C)(c2cccc(Cl)c2F)c2c1cnc(NC1CN(C(=O)C3CCC(C)(F)CN3)C1)c2F.CC
InChIInChI=1S/C34H43ClF3N5O.C2H6/c1-8-23(20(4)19(2)3)21(5)43-18-34(7,24-10-9-11-25(35)29(24)36)28-27(43)14-39-31(30(28)37)41-22-15-42(16-22)32(44)26-12-13-33(6,38)17-40-26;1-2/h8-11,14,19-20,22,26,40H,5,12-13,15-18H2,1-4,6-7H3,(H,39,41);1-2H3/b23-8-;/t20?,26?,33?,34-;/m1./s1
InChIKeySPGFFYBBQCHQNO-KHNJACHISA-N
MW660.27 g/mol
LogP8.02
Rot. Bonds8

About [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

[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 (PubChem CID 171524342) has the molecular formula C36H49ClF3N5O and a molecular weight of 660.27 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID171524342
Molecular FormulaC36H49ClF3N5O
Molecular Weight660.27 g/mol
Exact Mass659.36
IUPAC Name[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
SMILESC=C(/C(=C\C)C(C)C(C)C)N1C[C@](C)(c2cccc(Cl)c2F)c2c1cnc(NC1CN(C(=O)C3CCC(C)(F)CN3)C1)c2F.CC
InChIInChI=1S/C34H43ClF3N5O.C2H6/c1-8-23(20(4)19(2)3)21(5)43-18-34(7,24-10-9-11-25(35)29(24)36)28-27(43)14-39-31(30(28)37)41-22-15-42(16-22)32(44)26-12-13-33(6,38)17-40-26;1-2/h8-11,14,19-20,22,26,40H,5,12-13,15-18H2,1-4,6-7H3,(H,39,41);1-2H3/b23-8-;/t20?,26?,33?,34-;/m1./s1
InChIKeySPGFFYBBQCHQNO-KHNJACHISA-N
XLogP8.02
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.27
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(/C(=C\C)C(C)C(C)C)N1C[C@](C)(c2cccc(Cl)c2F)c2c1cnc(NC1CN(C(=O)C3CCC(C)(F)CN3)C1)c2F.CC.
What is the InChIKey of [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?
The InChIKey is SPGFFYBBQCHQNO-KHNJACHISA-N. The full InChI is InChI=1S/C34H43ClF3N5O.C2H6/c1-8-23(20(4)19(2)3)21(5)43-18-34(7,24-10-9-11-25(35)29(24)36)28-27(43)14-39-31(30(28)37)41-22-15-42(16-22)32(44)26-12-13-33(6,38)17-40-26;1-2/h8-11,14,19-20,22,26,40H,5,12-13,15-18H2,1-4,6-7H3,(H,39,41);1-2H3/b23-8-;/t20?,26?,33?,34-;/m1./s1.
What are the key properties of [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?
[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 has a molecular weight of 660.27 g/mol, XLogP of 8.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 171524342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).