(2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

C23H20F4N6O4 — CID 89497334

IUPAC(2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
SMILESCOc1ncc(OC(=O)NC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cn3)CC2)cn1
InChIInChI=1S/C23H20F4N6O4/c1-36-20-30-11-16(12-31-20)37-21(35)33-22(6-7-22)19(34)29-9-14-3-4-15(10-28-14)32-18-5-2-13(24)8-17(18)23(25,26)27/h2-5,8,10-12,32H,6-7,9H2,1H3,(H,29,34)(H,33,35)
InChIKeyLWICKYFPRSHBES-UHFFFAOYSA-N
MW520.44 g/mol
LogP3.72
Rot. Bonds8

About (2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

(2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (PubChem CID 89497334) has the molecular formula C23H20F4N6O4 and a molecular weight of 520.44 g/mol. Its IUPAC name is (2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Name(2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
PubChem CID89497334
Molecular FormulaC23H20F4N6O4
Molecular Weight520.44 g/mol
Exact Mass520.15
IUPAC Name(2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
SMILESCOc1ncc(OC(=O)NC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cn3)CC2)cn1
InChIInChI=1S/C23H20F4N6O4/c1-36-20-30-11-16(12-31-20)37-21(35)33-22(6-7-22)19(34)29-9-14-3-4-15(10-28-14)32-18-5-2-13(24)8-17(18)23(25,26)27/h2-5,8,10-12,32H,6-7,9H2,1H3,(H,29,34)(H,33,35)
InChIKeyLWICKYFPRSHBES-UHFFFAOYSA-N
XLogP3.72
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.44
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
CID 89497019
[6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
CID 89497198
(2-oxo-1H-pyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
CID 89497250
1-amino-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 59496228
1H-imidazo[4,5-b]pyridin-6-yl N-[(3S)-3-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]carbamate
CID 67539333
N-[1-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-(dimethylamino)pyrimidine-5-carboxamide
CID 59496517
N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 159191125
N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridazine-4-carboxamide
CID 46899050
pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate
CID 67532688
1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 162213924
N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide
CID 46898150
1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate
CID 89497388

Frequently Asked Questions

What is the IUPAC name of (2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
The IUPAC name of (2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (CID 89497334) is (2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for (2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
The canonical SMILES for (2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is COc1ncc(OC(=O)NC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cn3)CC2)cn1.
What is the InChIKey of (2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
The InChIKey is LWICKYFPRSHBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O4/c1-36-20-30-11-16(12-31-20)37-21(35)33-22(6-7-22)19(34)29-9-14-3-4-15(10-28-14)32-18-5-2-13(24)8-17(18)23(25,26)27/h2-5,8,10-12,32H,6-7,9H2,1H3,(H,29,34)(H,33,35).
What are the key properties of (2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?
(2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 520.44 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 89497334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).