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

C25H18F4N4O3 — CID 86300348

IUPAC(3-fluorophenyl)methyl 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)OCc4cccc(F)c4)cc23)c1)C(F)(F)F
InChIInChI=1S/C25H18F4N4O3/c1-14(25(27,28)29)23(34)32-18-7-3-5-16(9-18)21-12-31-22-20(21)10-19(11-30-22)33-24(35)36-13-15-4-2-6-17(26)8-15/h2-12H,1,13H2,(H,30,31)(H,32,34)(H,33,35)
InChIKeyCBGCLKSBBFTUNR-UHFFFAOYSA-N
MW498.44 g/mol
LogP6.17
Rot. Bonds6

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

(3-fluorophenyl)methyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300348) has the molecular formula C25H18F4N4O3 and a molecular weight of 498.44 g/mol. Its IUPAC name is (3-fluorophenyl)methyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300348
Molecular FormulaC25H18F4N4O3
Molecular Weight498.44 g/mol
Exact Mass498.13
IUPAC Name(3-fluorophenyl)methyl 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)OCc4cccc(F)c4)cc23)c1)C(F)(F)F
InChIInChI=1S/C25H18F4N4O3/c1-14(25(27,28)29)23(34)32-18-7-3-5-16(9-18)21-12-31-22-20(21)10-19(11-30-22)33-24(35)36-13-15-4-2-6-17(26)8-15/h2-12H,1,13H2,(H,30,31)(H,32,34)(H,33,35)
InChIKeyCBGCLKSBBFTUNR-UHFFFAOYSA-N
XLogP6.17
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 56.17
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 (3-fluorophenyl)methyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of (3-fluorophenyl)methyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300348) is (3-fluorophenyl)methyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for (3-fluorophenyl)methyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for (3-fluorophenyl)methyl 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)OCc4cccc(F)c4)cc23)c1)C(F)(F)F.
What is the InChIKey of (3-fluorophenyl)methyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is CBGCLKSBBFTUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O3/c1-14(25(27,28)29)23(34)32-18-7-3-5-16(9-18)21-12-31-22-20(21)10-19(11-30-22)33-24(35)36-13-15-4-2-6-17(26)8-15/h2-12H,1,13H2,(H,30,31)(H,32,34)(H,33,35).
What are the key properties of (3-fluorophenyl)methyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
(3-fluorophenyl)methyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 498.44 g/mol, XLogP of 6.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl N-[3-[3-[2-(trifluoromethyl)prop-2-enoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).