N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate

C50H53BrF6N6O8 — CID 159498258

IUPACN-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)C(Br)c1ccc(OC(F)(F)F)cc1.CCOC(=O)C(c1ccc(OC(F)(F)F)cc1)N1CC=C(c2cccc(C(=O)NC3CC3)n2)CC1.O=C(NC1CC1)c1cccc(C2=CCNCC2)n1
InChIInChI=1S/C25H26F3N3O4.C14H17N3O.C11H10BrF3O3/c1-2-34-24(33)22(17-6-10-19(11-7-17)35-25(26,27)28)31-14-12-16(13-15-31)20-4-3-5-21(30-20)23(32)29-18-8-9-18;18-14(16-11-4-5-11)13-3-1-2-12(17-13)10-6-8-15-9-7-10;1-2-17-10(16)9(12)7-3-5-8(6-4-7)18-11(13,14)15/h3-7,10-12,18,22H,2,8-9,13-15H2,1H3,(H,29,32);1-3,6,11,15H,4-5,7-9H2,(H,16,18);3-6,9H,2H2,1H3
InChIKeyLZAZHEINXLZJHJ-UHFFFAOYSA-N
MW1059.90 g/mol
LogP9.20
Rot. Bonds15

About N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate

N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate (PubChem CID 159498258) has the molecular formula C50H53BrF6N6O8 and a molecular weight of 1059.90 g/mol. Its IUPAC name is N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound NameN-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate
PubChem CID159498258
Molecular FormulaC50H53BrF6N6O8
Molecular Weight1059.90 g/mol
Exact Mass1058.30
IUPAC NameN-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)C(Br)c1ccc(OC(F)(F)F)cc1.CCOC(=O)C(c1ccc(OC(F)(F)F)cc1)N1CC=C(c2cccc(C(=O)NC3CC3)n2)CC1.O=C(NC1CC1)c1cccc(C2=CCNCC2)n1
InChIInChI=1S/C25H26F3N3O4.C14H17N3O.C11H10BrF3O3/c1-2-34-24(33)22(17-6-10-19(11-7-17)35-25(26,27)28)31-14-12-16(13-15-31)20-4-3-5-21(30-20)23(32)29-18-8-9-18;18-14(16-11-4-5-11)13-3-1-2-12(17-13)10-6-8-15-9-7-10;1-2-17-10(16)9(12)7-3-5-8(6-4-7)18-11(13,14)15/h3-7,10-12,18,22H,2,8-9,13-15H2,1H3,(H,29,32);1-3,6,11,15H,4-5,7-9H2,(H,16,18);3-6,9H,2H2,1H3
InChIKeyLZAZHEINXLZJHJ-UHFFFAOYSA-N
XLogP9.20
TPSA170.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.90
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate with MolForge

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Related Compounds

N-cyclopropyl-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-2-carboxamide
CID 143934489
methyl 6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxylate
CID 58296095
N-cyclopropyl-6-[1-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide
CID 70234303
N-cyclopropyl-6-[1-[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxamide
CID 162561080
ethyl 4-[(6-chloropyridine-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 62235259
ethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]pyridine-2-carboxylate
CID 59406435
ethyl 4-[[6-(propylcarbamoyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109093479
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
6-N-butan-2-yl-2-N-cyclopropylpyridine-2,6-dicarboxamide
CID 109093809
4-[4-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydropyridine;hydrochloride
CID 23081381
N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide
CID 171291188
ethyl 1-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]piperidine-4-carboxylate
CID 9046776

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate (CID 159498258) is N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate is CCOC(=O)C(Br)c1ccc(OC(F)(F)F)cc1.CCOC(=O)C(c1ccc(OC(F)(F)F)cc1)N1CC=C(c2cccc(C(=O)NC3CC3)n2)CC1.O=C(NC1CC1)c1cccc(C2=CCNCC2)n1.
What is the InChIKey of N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate?
The InChIKey is LZAZHEINXLZJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4.C14H17N3O.C11H10BrF3O3/c1-2-34-24(33)22(17-6-10-19(11-7-17)35-25(26,27)28)31-14-12-16(13-15-31)20-4-3-5-21(30-20)23(32)29-18-8-9-18;18-14(16-11-4-5-11)13-3-1-2-12(17-13)10-6-8-15-9-7-10;1-2-17-10(16)9(12)7-3-5-8(6-4-7)18-11(13,14)15/h3-7,10-12,18,22H,2,8-9,13-15H2,1H3,(H,29,32);1-3,6,11,15H,4-5,7-9H2,(H,16,18);3-6,9H,2H2,1H3.
What are the key properties of N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate?
N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate has a molecular weight of 1059.90 g/mol, XLogP of 9.20, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;ethyl 2-bromo-2-[4-(trifluoromethoxy)phenyl]acetate;ethyl 2-[4-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[4-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 159498258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).