[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate

C15H11ClF3N3O3 — CID 3717955

IUPAC[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate
SMILESN#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccco1
InChIInChI=1S/C15H11ClF3N3O3/c16-11-6-9(15(17,18)19)7-21-13(11)22-8-10(3-4-20)25-14(23)12-2-1-5-24-12/h1-2,5-7,10H,3,8H2,(H,21,22)
InChIKeyGEQZFCBKMPMODE-UHFFFAOYSA-N
MW373.72 g/mol
LogP3.90
Rot. Bonds6

About [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate

[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate (PubChem CID 3717955) has the molecular formula C15H11ClF3N3O3 and a molecular weight of 373.72 g/mol. Its IUPAC name is [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate
PubChem CID3717955
Molecular FormulaC15H11ClF3N3O3
Molecular Weight373.72 g/mol
Exact Mass373.04
IUPAC Name[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate
SMILESN#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccco1
InChIInChI=1S/C15H11ClF3N3O3/c16-11-6-9(15(17,18)19)7-21-13(11)22-8-10(3-4-20)25-14(23)12-2-1-5-24-12/h1-2,5-7,10H,3,8H2,(H,21,22)
InChIKeyGEQZFCBKMPMODE-UHFFFAOYSA-N
XLogP3.90
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.72
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate?
The IUPAC name of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate (CID 3717955) is [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate?
The canonical SMILES for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate is N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1ccco1.
What is the InChIKey of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate?
The InChIKey is GEQZFCBKMPMODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O3/c16-11-6-9(15(17,18)19)7-21-13(11)22-8-10(3-4-20)25-14(23)12-2-1-5-24-12/h1-2,5-7,10H,3,8H2,(H,21,22).
What are the key properties of [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate?
[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate has a molecular weight of 373.72 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyanopropan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 3717955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).