tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate

C27H28ClFN6O5 — CID 118423977

IUPACtert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)C1
InChIInChI=1S/C27H28ClFN6O5/c1-27(2,3)40-26(39)34-18-10-11-35(13-18)25(38)22-21(30-14-31-22)24(37)33-17-7-5-16(6-8-17)32-23(36)19-9-4-15(29)12-20(19)28/h4-9,12,14,18H,10-11,13H2,1-3H3,(H,30,31)(H,32,36)(H,33,37)(H,34,39)
InChIKeyHBCGYXBBECOURV-UHFFFAOYSA-N
MW571.01 g/mol
LogP4.45
Rot. Bonds6

About tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 118423977) has the molecular formula C27H28ClFN6O5 and a molecular weight of 571.01 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID118423977
Molecular FormulaC27H28ClFN6O5
Molecular Weight571.01 g/mol
Exact Mass570.18
IUPAC Nametert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)C1
InChIInChI=1S/C27H28ClFN6O5/c1-27(2,3)40-26(39)34-18-10-11-35(13-18)25(38)22-21(30-14-31-22)24(37)33-17-7-5-16(6-8-17)32-23(36)19-9-4-15(29)12-20(19)28/h4-9,12,14,18H,10-11,13H2,1-3H3,(H,30,31)(H,32,36)(H,33,37)(H,34,39)
InChIKeyHBCGYXBBECOURV-UHFFFAOYSA-N
XLogP4.45
TPSA145.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.01
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 158861986
tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate
CID 55868367
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide
CID 145282639
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(3-methylpiperidin-1-yl)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 118419268
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2,2-diamino-2-(methylamino)ethyl]-1H-imidazole-4,5-dicarboxamide
CID 144936528
[1-[2-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]ethyl]piperidin-4-yl] hypoiodite
CID 118424156
[1-[3-[[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propyl]piperidin-3-yl] hypoiodite
CID 118424150
methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate
CID 118418950
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-(5-pyrrolidin-1-ylpentyl)-1H-imidazole-4,5-dicarboxamide
CID 123806539
N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-1H-imidazole-4-carboxamide
CID 118419405
5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-imidazole-4,5-dicarboxamide
CID 118419053

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate (CID 118423977) is tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is HBCGYXBBECOURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O5/c1-27(2,3)40-26(39)34-18-10-11-35(13-18)25(38)22-21(30-14-31-22)24(37)33-17-7-5-16(6-8-17)32-23(36)19-9-4-15(29)12-20(19)28/h4-9,12,14,18H,10-11,13H2,1-3H3,(H,30,31)(H,32,36)(H,33,37)(H,34,39).
What are the key properties of tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 571.01 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 118423977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).