(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-(trifluoromethyl)phenyl]prop-2-enamide

C30H25F3N4O — CID 69054667

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-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)Nc3ccc(C(F)(F)F)cc3)n([C@H]3CCCc4ccccc43)c2n1
InChIInChI=1S/C30H25F3N4O/c1-18-16-19(2)35-29-28(18)24(17-34)26(37(29)25-9-5-7-20-6-3-4-8-23(20)25)14-15-27(38)36-22-12-10-21(11-13-22)30(31,32)33/h3-4,6,8,10-16,25H,5,7,9H2,1-2H3,(H,36,38)/b15-14+/t25-/m0/s1
InChIKeyNMYHQEVUBWKRCW-MIFWMJNYSA-N
MW514.55 g/mol
LogP7.12
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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 69054667) has the molecular formula C30H25F3N4O and a molecular weight of 514.55 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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID69054667
Molecular FormulaC30H25F3N4O
Molecular Weight514.55 g/mol
Exact Mass514.20
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-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(/C=C/C(=O)Nc3ccc(C(F)(F)F)cc3)n([C@H]3CCCc4ccccc43)c2n1
InChIInChI=1S/C30H25F3N4O/c1-18-16-19(2)35-29-28(18)24(17-34)26(37(29)25-9-5-7-20-6-3-4-8-23(20)25)14-15-27(38)36-22-12-10-21(11-13-22)30(31,32)33/h3-4,6,8,10-16,25H,5,7,9H2,1-2H3,(H,36,38)/b15-14+/t25-/m0/s1
InChIKeyNMYHQEVUBWKRCW-MIFWMJNYSA-N
XLogP7.12
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]prop-2-enamide (CID 69054667) 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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc(C)c2c(C#N)c(/C=C/C(=O)Nc3ccc(C(F)(F)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-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is NMYHQEVUBWKRCW-MIFWMJNYSA-N. The full InChI is InChI=1S/C30H25F3N4O/c1-18-16-19(2)35-29-28(18)24(17-34)26(37(29)25-9-5-7-20-6-3-4-8-23(20)25)14-15-27(38)36-22-12-10-21(11-13-22)30(31,32)33/h3-4,6,8,10-16,25H,5,7,9H2,1-2H3,(H,36,38)/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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 514.55 g/mol, XLogP of 7.12, 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-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 69054667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).