N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide

C18H14F3N3O — CID 169173159

IUPACN-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2ccn(Cc3ccc(C(F)(F)F)cc3)c2cn1
InChIInChI=1S/C18H14F3N3O/c1-2-17(25)23-16-9-13-7-8-24(15(13)10-22-16)11-12-3-5-14(6-4-12)18(19,20)21/h2-10H,1,11H2,(H,22,23,25)
InChIKeyNFEUSPQJMVAZME-UHFFFAOYSA-N
MW345.32 g/mol
LogP4.23
Rot. Bonds4

About N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide

N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide (PubChem CID 169173159) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide
PubChem CID169173159
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC NameN-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2ccn(Cc3ccc(C(F)(F)F)cc3)c2cn1
InChIInChI=1S/C18H14F3N3O/c1-2-17(25)23-16-9-13-7-8-24(15(13)10-22-16)11-12-3-5-14(6-4-12)18(19,20)21/h2-10H,1,11H2,(H,22,23,25)
InChIKeyNFEUSPQJMVAZME-UHFFFAOYSA-N
XLogP4.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide?
The IUPAC name of N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide (CID 169173159) is N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide is C=CC(=O)Nc1cc2ccn(Cc3ccc(C(F)(F)F)cc3)c2cn1.
What is the InChIKey of N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide?
The InChIKey is NFEUSPQJMVAZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c1-2-17(25)23-16-9-13-7-8-24(15(13)10-22-16)11-12-3-5-14(6-4-12)18(19,20)21/h2-10H,1,11H2,(H,22,23,25).
What are the key properties of N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide?
N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide has a molecular weight of 345.32 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide is sourced from PubChem (CID 169173159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).