tert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate

C35H41Cl2FN6O6 — CID 163394148

IUPACtert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate
SMILESCOCOc1cccc(F)c1-c1nc(Cl)c(/C(=N\C(=O)Nc2c(C(C)=O)ccnc2C(C)C)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1Cl
InChIInChI=1S/C35H41Cl2FN6O6/c1-19(2)28-29(22(21(4)45)12-13-39-28)41-33(46)42-32(44-15-14-43(17-20(44)3)34(47)50-35(5,6)7)23-16-24(36)30(40-31(23)37)27-25(38)10-9-11-26(27)49-18-48-8/h9-13,16,19-20H,14-15,17-18H2,1-8H3,(H,41,46)/b42-32+/t20-/m0/s1
InChIKeyOTXKUKOQPKLFFE-ZKKJCDLQSA-N
MW731.65 g/mol
LogP7.82
Rot. Bonds8

About tert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate (PubChem CID 163394148) has the molecular formula C35H41Cl2FN6O6 and a molecular weight of 731.65 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate
PubChem CID163394148
Molecular FormulaC35H41Cl2FN6O6
Molecular Weight731.65 g/mol
Exact Mass730.24
IUPAC Nametert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate
SMILESCOCOc1cccc(F)c1-c1nc(Cl)c(/C(=N\C(=O)Nc2c(C(C)=O)ccnc2C(C)C)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1Cl
InChIInChI=1S/C35H41Cl2FN6O6/c1-19(2)28-29(22(21(4)45)12-13-39-28)41-33(46)42-32(44-15-14-43(17-20(44)3)34(47)50-35(5,6)7)23-16-24(36)30(40-31(23)37)27-25(38)10-9-11-26(27)49-18-48-8/h9-13,16,19-20H,14-15,17-18H2,1-8H3,(H,41,46)/b42-32+/t20-/m0/s1
InChIKeyOTXKUKOQPKLFFE-ZKKJCDLQSA-N
XLogP7.82
TPSA135.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.65
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-[N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate
CID 175741577
tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate
CID 153292565
tert-butyl (3S)-4-[6-chloro-7-(3-fluoro-2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162732737
tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 167602034
lithium;tert-butyl (2R,5S)-4-[5-chloro-6-(2-fluorophenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[C-[5-chloro-6-(2-fluorophenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxy-2-oxoethyl)carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate;2-[[[5-chloro-6-(2-fluorophenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-3-pyridinyl]-[(2S,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methylidene]amino]acetic acid;methyl 2-bromoacetate;4-methyl-2-propan-2-ylpyridin-3-amine;hydroxide
CID 158769845
tert-butyl (3S)-4-[6-chloro-7-(5-fluoro-1,3-benzodioxol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 166057693
tert-butyl 4-[6-chloro-7-(2-methoxy-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175271164
tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
CID 162732843
tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155344994
tert-butyl (3S)-4-[6-chloro-7-(6-fluoro-1-benzofuran-7-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 155774960
tert-butyl (3S)-4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162732789
tert-butyl (2R,5S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-2,5-dimethylpiperazine-1-carboxylate
CID 146253053

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate (CID 163394148) is tert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate is COCOc1cccc(F)c1-c1nc(Cl)c(/C(=N\C(=O)Nc2c(C(C)=O)ccnc2C(C)C)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1Cl.
What is the InChIKey of tert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is OTXKUKOQPKLFFE-ZKKJCDLQSA-N. The full InChI is InChI=1S/C35H41Cl2FN6O6/c1-19(2)28-29(22(21(4)45)12-13-39-28)41-33(46)42-32(44-15-14-43(17-20(44)3)34(47)50-35(5,6)7)23-16-24(36)30(40-31(23)37)27-25(38)10-9-11-26(27)49-18-48-8/h9-13,16,19-20H,14-15,17-18H2,1-8H3,(H,41,46)/b42-32+/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 731.65 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(E)-N-[(4-acetyl-2-propan-2-yl-3-pyridinyl)carbamoyl]-C-[2,5-dichloro-6-[2-fluoro-6-(methoxymethoxy)phenyl]-3-pyridinyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 163394148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).