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

C31H32Cl2FN5O4 — CID 167333496

IUPACtert-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
SMILESCOc1c(-c2cc(Cl)nc(N3CC[C@H](NC(=O)OC(C)(C)C)C3)c2)cc(F)cc1-c1ccc(-n2ccn(C)c2=O)c(Cl)c1
InChIInChI=1S/C31H32Cl2FN5O4/c1-31(2,3)43-29(40)35-21-8-9-38(17-21)27-14-19(13-26(33)36-27)23-16-20(34)15-22(28(23)42-5)18-6-7-25(24(32)12-18)39-11-10-37(4)30(39)41/h6-7,10-16,21H,8-9,17H2,1-5H3,(H,35,40)/t21-/m0/s1
InChIKeyFYBFVJHKRQYTJR-NRFANRHFSA-N
MW628.53 g/mol
LogP6.46
Rot. Bonds6

About 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

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 (PubChem CID 167333496) has the molecular formula C31H32Cl2FN5O4 and a molecular weight of 628.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167333496
Molecular FormulaC31H32Cl2FN5O4
Molecular Weight628.53 g/mol
Exact Mass627.18
IUPAC Nametert-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
SMILESCOc1c(-c2cc(Cl)nc(N3CC[C@H](NC(=O)OC(C)(C)C)C3)c2)cc(F)cc1-c1ccc(-n2ccn(C)c2=O)c(Cl)c1
InChIInChI=1S/C31H32Cl2FN5O4/c1-31(2,3)43-29(40)35-21-8-9-38(17-21)27-14-19(13-26(33)36-27)23-16-20(34)15-22(28(23)42-5)18-6-7-25(24(32)12-18)39-11-10-37(4)30(39)41/h6-7,10-16,21H,8-9,17H2,1-5H3,(H,35,40)/t21-/m0/s1
InChIKeyFYBFVJHKRQYTJR-NRFANRHFSA-N
XLogP6.46
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.53
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 71634263
tert-butyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 168518281
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 86709788
tert-butyl N-[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129161455
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamate
CID 118483182
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
methyl N-[1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 106768257
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(-c2cc(Cl)nc(N3CC[C@H](NC(=O)OC(C)(C)C)C3)c2)cc(F)cc1-c1ccc(-n2ccn(C)c2=O)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is FYBFVJHKRQYTJR-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32Cl2FN5O4/c1-31(2,3)43-29(40)35-21-8-9-38(17-21)27-14-19(13-26(33)36-27)23-16-20(34)15-22(28(23)42-5)18-6-7-25(24(32)12-18)39-11-10-37(4)30(39)41/h6-7,10-16,21H,8-9,17H2,1-5H3,(H,35,40)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 628.53 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167333496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).