(E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide

C31H28F2N4O2 — CID 69054539

IUPAC(E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)NC3CCOCC3)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1
InChIInChI=1S/C31H28F2N4O2/c1-19-17-20(2)35-31-29(19)26(18-34)27(11-12-28(38)36-25-13-15-39-16-14-25)37(31)30(21-3-7-23(32)8-4-21)22-5-9-24(33)10-6-22/h3-12,17,25,30H,13-16H2,1-2H3,(H,36,38)/b12-11+
InChIKeyOAVXPMWVZXDKHO-VAWYXSNFSA-N
MW526.59 g/mol
LogP5.75
Rot. Bonds6

About (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide

(E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide (PubChem CID 69054539) has the molecular formula C31H28F2N4O2 and a molecular weight of 526.59 g/mol. Its IUPAC name is (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide
PubChem CID69054539
Molecular FormulaC31H28F2N4O2
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name(E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)NC3CCOCC3)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1
InChIInChI=1S/C31H28F2N4O2/c1-19-17-20(2)35-31-29(19)26(18-34)27(11-12-28(38)36-25-13-15-39-16-14-25)37(31)30(21-3-7-23(32)8-4-21)22-5-9-24(33)10-6-22/h3-12,17,25,30H,13-16H2,1-2H3,(H,36,38)/b12-11+
InChIKeyOAVXPMWVZXDKHO-VAWYXSNFSA-N
XLogP5.75
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide (CID 69054539) is (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide is Cc1cc(C)c2c(C#N)c(/C=C/C(=O)NC3CCOCC3)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1.
What is the InChIKey of (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide?
The InChIKey is OAVXPMWVZXDKHO-VAWYXSNFSA-N. The full InChI is InChI=1S/C31H28F2N4O2/c1-19-17-20(2)35-31-29(19)26(18-34)27(11-12-28(38)36-25-13-15-39-16-14-25)37(31)30(21-3-7-23(32)8-4-21)22-5-9-24(33)10-6-22/h3-12,17,25,30H,13-16H2,1-2H3,(H,36,38)/b12-11+.
What are the key properties of (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide?
(E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide has a molecular weight of 526.59 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-(oxan-4-yl)prop-2-enamide is sourced from PubChem (CID 69054539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).