1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride

C18H19Cl2F5N4O — CID 86645673

IUPAC1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride
SMILESCC(NC(=O)C1(N)CC1)c1ncc(Nc2c(F)cccc2C(F)(F)F)cc1F.Cl.Cl
InChIInChI=1S/C18H17F5N4O.2ClH/c1-9(26-16(28)17(24)5-6-17)14-13(20)7-10(8-25-14)27-15-11(18(21,22)23)3-2-4-12(15)19;;/h2-4,7-9,27H,5-6,24H2,1H3,(H,26,28);2*1H
InChIKeyVDNQRTFFKYVVPS-UHFFFAOYSA-N
MW473.27 g/mol
LogP4.63
Rot. Bonds5

About 1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride

1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride (PubChem CID 86645673) has the molecular formula C18H19Cl2F5N4O and a molecular weight of 473.27 g/mol. Its IUPAC name is 1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride
PubChem CID86645673
Molecular FormulaC18H19Cl2F5N4O
Molecular Weight473.27 g/mol
Exact Mass472.09
IUPAC Name1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride
SMILESCC(NC(=O)C1(N)CC1)c1ncc(Nc2c(F)cccc2C(F)(F)F)cc1F.Cl.Cl
InChIInChI=1S/C18H17F5N4O.2ClH/c1-9(26-16(28)17(24)5-6-17)14-13(20)7-10(8-25-14)27-15-11(18(21,22)23)3-2-4-12(15)19;;/h2-4,7-9,27H,5-6,24H2,1H3,(H,26,28);2*1H
InChIKeyVDNQRTFFKYVVPS-UHFFFAOYSA-N
XLogP4.63
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.27
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride?
The IUPAC name of 1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride (CID 86645673) is 1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride?
The canonical SMILES for 1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride is CC(NC(=O)C1(N)CC1)c1ncc(Nc2c(F)cccc2C(F)(F)F)cc1F.Cl.Cl.
What is the InChIKey of 1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride?
The InChIKey is VDNQRTFFKYVVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N4O.2ClH/c1-9(26-16(28)17(24)5-6-17)14-13(20)7-10(8-25-14)27-15-11(18(21,22)23)3-2-4-12(15)19;;/h2-4,7-9,27H,5-6,24H2,1H3,(H,26,28);2*1H.
What are the key properties of 1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride?
1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride has a molecular weight of 473.27 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 86645673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).