tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate

C30H28ClFN6O3 — CID 140855051

IUPACtert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate
SMILESCCCc1nc2c(C(N)=O)cc(-c3ccnc(NC(=O)OC(C)(C)C)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C30H28ClFN6O3/c1-5-6-24-37-26-18(28(33)39)13-17(16-9-11-34-23(15-16)36-29(40)41-30(2,3)4)14-22(26)38(24)21-10-12-35-27-19(31)7-8-20(32)25(21)27/h7-15H,5-6H2,1-4H3,(H2,33,39)(H,34,36,40)
InChIKeyYGRUWUYARODBQZ-UHFFFAOYSA-N
MW575.04 g/mol
LogP6.83
Rot. Bonds6

About tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate

tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate (PubChem CID 140855051) has the molecular formula C30H28ClFN6O3 and a molecular weight of 575.04 g/mol. Its IUPAC name is tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate
PubChem CID140855051
Molecular FormulaC30H28ClFN6O3
Molecular Weight575.04 g/mol
Exact Mass574.19
IUPAC Nametert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate
SMILESCCCc1nc2c(C(N)=O)cc(-c3ccnc(NC(=O)OC(C)(C)C)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C30H28ClFN6O3/c1-5-6-24-37-26-18(28(33)39)13-17(16-9-11-34-23(15-16)36-29(40)41-30(2,3)4)14-22(26)38(24)21-10-12-35-27-19(31)7-8-20(32)25(21)27/h7-15H,5-6H2,1-4H3,(H2,33,39)(H,34,36,40)
InChIKeyYGRUWUYARODBQZ-UHFFFAOYSA-N
XLogP6.83
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.04
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide
CID 134362714
[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid
CID 134362755
tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate
CID 140855035
1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid
CID 134362628
ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate
CID 134362539
[4-[7-carbamoyl-3-(5-fluoroquinolin-4-yl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid
CID 134362546
1-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid
CID 134362697
1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide
CID 134362588
tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90237181
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
1-(5,8-dichloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid
CID 134362562
methyl 1-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 134362241

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate (CID 140855051) is tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate is CCCc1nc2c(C(N)=O)cc(-c3ccnc(NC(=O)OC(C)(C)C)c3)cc2n1-c1ccnc2c(Cl)ccc(F)c12.
What is the InChIKey of tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate?
The InChIKey is YGRUWUYARODBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O3/c1-5-6-24-37-26-18(28(33)39)13-17(16-9-11-34-23(15-16)36-29(40)41-30(2,3)4)14-22(26)38(24)21-10-12-35-27-19(31)7-8-20(32)25(21)27/h7-15H,5-6H2,1-4H3,(H2,33,39)(H,34,36,40).
What are the key properties of tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate has a molecular weight of 575.04 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 140855051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).