[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid

C18H15F5N4O3 — CID 67542597

IUPAC[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid
SMILESO=C(O)NC1(C(=O)NCc2ncc(Nc3c(F)cccc3C(F)(F)F)cc2F)CC1
InChIInChI=1S/C18H15F5N4O3/c19-11-3-1-2-10(18(21,22)23)14(11)26-9-6-12(20)13(24-7-9)8-25-15(28)17(4-5-17)27-16(29)30/h1-3,6-7,26-27H,4-5,8H2,(H,25,28)(H,29,30)
InChIKeyQILLFPBXLXJURV-UHFFFAOYSA-N
MW430.33 g/mol
LogP3.54
Rot. Bonds6

About [1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid

[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid (PubChem CID 67542597) has the molecular formula C18H15F5N4O3 and a molecular weight of 430.33 g/mol. Its IUPAC name is [1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Name[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid
PubChem CID67542597
Molecular FormulaC18H15F5N4O3
Molecular Weight430.33 g/mol
Exact Mass430.11
IUPAC Name[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid
SMILESO=C(O)NC1(C(=O)NCc2ncc(Nc3c(F)cccc3C(F)(F)F)cc2F)CC1
InChIInChI=1S/C18H15F5N4O3/c19-11-3-1-2-10(18(21,22)23)14(11)26-9-6-12(20)13(24-7-9)8-25-15(28)17(4-5-17)27-16(29)30/h1-3,6-7,26-27H,4-5,8H2,(H,25,28)(H,29,30)
InChIKeyQILLFPBXLXJURV-UHFFFAOYSA-N
XLogP3.54
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(E)-3-amino-2-[1-(methylamino)ethenyliminomethyl]prop-2-enoyl]amino]-N-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 173478278
5-amino-N-[(3S)-3-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 59496450
N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide
CID 59496402
N-[1-[[3-fluoro-5-[2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(methylamino)pyrimidine-5-carboxamide
CID 70854590
cyclopropane;[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamic acid
CID 66616946
1-[[(E)-3-amino-2-(prop-1-en-2-yliminomethyl)prop-2-enoyl]amino]-N-[[3-fluoro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 89025507
1-amino-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 67542008
5-amino-N-[3-[[3-fluoro-5-[2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 67542852
N-[1-[[5-(2-chloroanilino)-3-fluoro-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane
CID 159993401
1-amino-N-[1-[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride
CID 86645673
(3S)-N-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-3-[2-[5-(methylamino)-3-pyridinyl]-2-oxoethyl]oxolane-3-carboxamide
CID 161078434
N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide
CID 59496509

Frequently Asked Questions

What is the IUPAC name of [1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid?
The IUPAC name of [1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid (CID 67542597) is [1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid.
What is the SMILES notation for [1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid?
The canonical SMILES for [1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid is O=C(O)NC1(C(=O)NCc2ncc(Nc3c(F)cccc3C(F)(F)F)cc2F)CC1.
What is the InChIKey of [1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid?
The InChIKey is QILLFPBXLXJURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N4O3/c19-11-3-1-2-10(18(21,22)23)14(11)26-9-6-12(20)13(24-7-9)8-25-15(28)17(4-5-17)27-16(29)30/h1-3,6-7,26-27H,4-5,8H2,(H,25,28)(H,29,30).
What are the key properties of [1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid?
[1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid has a molecular weight of 430.33 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-fluoro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 67542597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).