tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate

C31H32Cl2FN5O4 — CID 167333462

IUPACtert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1c(-c2cc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(F)cc1-c1ccc(-n2ccn(C)c2=O)c(Cl)c1
InChIInChI=1S/C31H32Cl2FN5O4/c1-31(2,3)43-30(41)38-11-9-37(10-12-38)27-16-20(15-26(33)35-27)23-18-21(34)17-22(28(23)42-5)19-6-7-25(24(32)14-19)39-13-8-36(4)29(39)40/h6-8,13-18H,9-12H2,1-5H3
InChIKeyUSDHCHUPSXWABC-UHFFFAOYSA-N
MW628.53 g/mol
LogP6.42
Rot. Bonds5

About tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 167333462) has the molecular formula C31H32Cl2FN5O4 and a molecular weight of 628.53 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID167333462
Molecular FormulaC31H32Cl2FN5O4
Molecular Weight628.53 g/mol
Exact Mass627.18
IUPAC Nametert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1c(-c2cc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(F)cc1-c1ccc(-n2ccn(C)c2=O)c(Cl)c1
InChIInChI=1S/C31H32Cl2FN5O4/c1-31(2,3)43-30(41)38-11-9-37(10-12-38)27-16-20(15-26(33)35-27)23-18-21(34)17-22(28(23)42-5)19-6-7-25(24(32)14-19)39-13-8-36(4)29(39)40/h6-8,13-18H,9-12H2,1-5H3
InChIKeyUSDHCHUPSXWABC-UHFFFAOYSA-N
XLogP6.42
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-1-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 167333496
tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 166165996
tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate
CID 166165619
tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 166167193
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 4-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
CID 86672044
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl 4-(4-fluoro-6-trimethylstannyl-2-pyridinyl)piperazine-1-carboxylate
CID 178042562
tert-butyl 4-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 88860765
1-[4-[3-bromo-5-fluoro-2-(methoxymethoxy)phenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166167297
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(4-morpholin-4-yl-1H-indazol-6-yl)phenyl]phenyl]-3-methylimidazol-2-one
CID 166167000
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate (CID 167333462) is tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate is COc1c(-c2cc(Cl)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(F)cc1-c1ccc(-n2ccn(C)c2=O)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is USDHCHUPSXWABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2FN5O4/c1-31(2,3)43-30(41)38-11-9-37(10-12-38)27-16-20(15-26(33)35-27)23-18-21(34)17-22(28(23)42-5)19-6-7-25(24(32)14-19)39-13-8-36(4)29(39)40/h6-8,13-18H,9-12H2,1-5H3.
What are the key properties of tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 628.53 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 167333462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).