(E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide

C29H25FN4O — CID 69057971

IUPAC(E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)Nc3ccc(F)cc3)n([C@H]3CCCc4ccccc43)c2n1
InChIInChI=1S/C29H25FN4O/c1-18-16-19(2)32-29-28(18)24(17-31)26(14-15-27(35)33-22-12-10-21(30)11-13-22)34(29)25-9-5-7-20-6-3-4-8-23(20)25/h3-4,6,8,10-16,25H,5,7,9H2,1-2H3,(H,33,35)/b15-14+/t25-/m0/s1
InChIKeyCXLOUYLCNGWDBX-MIFWMJNYSA-N
MW464.54 g/mol
LogP6.24
Rot. Bonds4

About (E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide

(E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 69057971) has the molecular formula C29H25FN4O and a molecular weight of 464.54 g/mol. Its IUPAC name is (E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID69057971
Molecular FormulaC29H25FN4O
Molecular Weight464.54 g/mol
Exact Mass464.20
IUPAC Name(E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)Nc3ccc(F)cc3)n([C@H]3CCCc4ccccc43)c2n1
InChIInChI=1S/C29H25FN4O/c1-18-16-19(2)32-29-28(18)24(17-31)26(14-15-27(35)33-22-12-10-21(30)11-13-22)34(29)25-9-5-7-20-6-3-4-8-23(20)25/h3-4,6,8,10-16,25H,5,7,9H2,1-2H3,(H,33,35)/b15-14+/t25-/m0/s1
InChIKeyCXLOUYLCNGWDBX-MIFWMJNYSA-N
XLogP6.24
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide (CID 69057971) is (E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide is Cc1cc(C)c2c(C#N)c(/C=C/C(=O)Nc3ccc(F)cc3)n([C@H]3CCCc4ccccc43)c2n1.
What is the InChIKey of (E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is CXLOUYLCNGWDBX-MIFWMJNYSA-N. The full InChI is InChI=1S/C29H25FN4O/c1-18-16-19(2)32-29-28(18)24(17-31)26(14-15-27(35)33-22-12-10-21(30)11-13-22)34(29)25-9-5-7-20-6-3-4-8-23(20)25/h3-4,6,8,10-16,25H,5,7,9H2,1-2H3,(H,33,35)/b15-14+/t25-/m0/s1.
What are the key properties of (E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide?
(E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 464.54 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 69057971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).