bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate

C43H52BrN5O8 — CID 159691566

IUPACbromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate
SMILESBrCC1CC1.COC(=O)c1cccc(-c2ccnc(CC(=O)OC(C)(C)C)c2)n1.COC(=O)c1cccc(-c2ccnc(N(CC3CC3)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C21H25N3O4.C18H20N2O4.C4H7Br/c1-21(2,3)28-20(26)24(13-14-8-9-14)18-12-15(10-11-22-18)16-6-5-7-17(23-16)19(25)27-4;1-18(2,3)24-16(21)11-13-10-12(8-9-19-13)14-6-5-7-15(20-14)17(22)23-4;5-3-4-1-2-4/h5-7,10-12,14H,8-9,13H2,1-4H3;5-10H,11H2,1-4H3;4H,1-3H2
InChIKeyMWMDMAWPTCOCMP-UHFFFAOYSA-N
MW846.82 g/mol
LogP8.69
Rot. Bonds10

About bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate

bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate (PubChem CID 159691566) has the molecular formula C43H52BrN5O8 and a molecular weight of 846.82 g/mol. Its IUPAC name is bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namebromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate
PubChem CID159691566
Molecular FormulaC43H52BrN5O8
Molecular Weight846.82 g/mol
Exact Mass845.30
IUPAC Namebromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate
SMILESBrCC1CC1.COC(=O)c1cccc(-c2ccnc(CC(=O)OC(C)(C)C)c2)n1.COC(=O)c1cccc(-c2ccnc(N(CC3CC3)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C21H25N3O4.C18H20N2O4.C4H7Br/c1-21(2,3)28-20(26)24(13-14-8-9-14)18-12-15(10-11-22-18)16-6-5-7-17(23-16)19(25)27-4;1-18(2,3)24-16(21)11-13-10-12(8-9-19-13)14-6-5-7-15(20-14)17(22)23-4;5-3-4-1-2-4/h5-7,10-12,14H,8-9,13H2,1-4H3;5-10H,11H2,1-4H3;4H,1-3H2
InChIKeyMWMDMAWPTCOCMP-UHFFFAOYSA-N
XLogP8.69
TPSA160.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.82
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2'-((tert-butoxycarbonyl)(2,2,2-trifluoroethyl)amino)-[2,4'-bipyridine]-6-carboxylate
CID 117873119
Ethyl 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyridin-4-yl]pyridine-2-carboxylate
CID 141688197
Methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate;2,2,2-trifluoroethyl methanesulfonate
CID 160847795
N-(cyclopropylmethyl)-6-propan-2-ylpyridin-2-amine;2,2-difluoro-2-methoxy-N-(6-propan-2-yl-2-pyridinyl)acetamide;N-ethyl-6-propan-2-ylpyridin-2-amine;2-methoxy-N-(6-propan-2-yl-2-pyridinyl)acetamide;bis(2-methyl-6-propan-2-ylpyridine);3-methyl-2-propan-2-ylpyridine;methyl 6-propan-2-ylpyridine-2-carboxylate;2-propan-2-ylpyridine;tetrakis(N-(6-propan-2-yl-2-pyridinyl)acetamide);N-(6-propan-2-yl-2-pyridinyl)cyclopropanecarboxamide
CID 161767955
Methyl 2'-((tert-butoxycarbonyl)(cyclopropylmethyl)amino)-[2,4'-bipyridine]-6-carboxylate
CID 117872560
ethyl 6-anilino-4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate
CID 129023810
Ethyl 4-[6-[bis(2-methoxyethyl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-morpholin-4-yl-4-pyridinyl)amino]pyridine-2-carboxylate
CID 129024048
[4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-ethoxycarbonyl-3-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]-2-pyridinyl]-phenylazanium
CID 145290094
6-[6-[2-[4-(6-Cyclopropyl-3-pyridinyl)-6-methoxycarbonylpyrimidin-2-yl]cyclopropyl]-3-pyridinyl]pyrimidine-4-carboxylic acid
CID 146374765
6-[2-[Cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate
CID 158213066
6-(6-Cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;methyl 6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylate
CID 160432637
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate
CID 163600940

Frequently Asked Questions

What is the IUPAC name of bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate (CID 159691566) is bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate is BrCC1CC1.COC(=O)c1cccc(-c2ccnc(CC(=O)OC(C)(C)C)c2)n1.COC(=O)c1cccc(-c2ccnc(N(CC3CC3)C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate?
The InChIKey is MWMDMAWPTCOCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.C18H20N2O4.C4H7Br/c1-21(2,3)28-20(26)24(13-14-8-9-14)18-12-15(10-11-22-18)16-6-5-7-17(23-16)19(25)27-4;1-18(2,3)24-16(21)11-13-10-12(8-9-19-13)14-6-5-7-15(20-14)17(22)23-4;5-3-4-1-2-4/h5-7,10-12,14H,8-9,13H2,1-4H3;5-10H,11H2,1-4H3;4H,1-3H2.
What are the key properties of bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate?
bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate has a molecular weight of 846.82 g/mol, XLogP of 8.69, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 159691566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).