benzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C25H19F3N4O3 — CID 86300052

IUPACbenzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESC=C(C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)c1)C(F)(F)F
InChIInChI=1S/C25H19F3N4O3/c1-15(25(26,27)28)23(33)31-18-9-5-8-17(10-18)21-13-30-22-20(21)11-19(12-29-22)32-24(34)35-14-16-6-3-2-4-7-16/h2-13H,1,14H2,(H,29,30)(H,31,33)(H,32,34)
InChIKeyPPHSROSLFAGVTI-UHFFFAOYSA-N
MW480.45 g/mol
LogP6.04
Rot. Bonds6

About benzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

benzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300052) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is benzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300052
Molecular FormulaC25H19F3N4O3
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC Namebenzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESC=C(C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)c1)C(F)(F)F
InChIInChI=1S/C25H19F3N4O3/c1-15(25(26,27)28)23(33)31-18-9-5-8-17(10-18)21-13-30-22-20(21)11-19(12-29-22)32-24(34)35-14-16-6-3-2-4-7-16/h2-13H,1,14H2,(H,29,30)(H,31,33)(H,32,34)
InChIKeyPPHSROSLFAGVTI-UHFFFAOYSA-N
XLogP6.04
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 56.04
H-Bond Donors ≤ 53
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 benzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of benzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300052) is benzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for benzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is C=C(C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)c1)C(F)(F)F.
What is the InChIKey of benzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is PPHSROSLFAGVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3/c1-15(25(26,27)28)23(33)31-18-9-5-8-17(10-18)21-13-30-22-20(21)11-19(12-29-22)32-24(34)35-14-16-6-3-2-4-7-16/h2-13H,1,14H2,(H,29,30)(H,31,33)(H,32,34).
What are the key properties of benzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
benzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 480.45 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).