tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate

C24H22ClFN4O2 — CID 86299076

IUPACtert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1
InChIInChI=1S/C24H22ClFN4O2/c1-24(2,3)32-23(31)29-22-11-18(19(25)12-27-22)16-7-8-20-21(10-16)30(14-28-20)13-15-5-4-6-17(26)9-15/h4-12,14H,13H2,1-3H3,(H,27,29,31)
InChIKeySPHKFBWPHXOSFI-UHFFFAOYSA-N
MW452.92 g/mol
LogP6.29
Rot. Bonds4

About tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate

tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate (PubChem CID 86299076) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate
PubChem CID86299076
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Nametert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1
InChIInChI=1S/C24H22ClFN4O2/c1-24(2,3)32-23(31)29-22-11-18(19(25)12-27-22)16-7-8-20-21(10-16)30(14-28-20)13-15-5-4-6-17(26)9-15/h4-12,14H,13H2,1-3H3,(H,27,29,31)
InChIKeySPHKFBWPHXOSFI-UHFFFAOYSA-N
XLogP6.29
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide
CID 90413030
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide
CID 90413001
5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]pyridin-2-amine
CID 86299799
5-chloro-N-cyclohexyl-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]pyridin-2-amine
CID 141418314
4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(cyclopropylmethyl)cyclohexane-1,4-diamine
CID 90416072
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 140653384
N-[5-chloro-4-[3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 140653411
2-benzyl-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 90415007
tert-butyl 3-[[5-chloro-4-[1-[(3-fluorophenyl)methyl]-3-formylpyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 90413521
N'-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-pyridin-2-ylethane-1,2-diamine
CID 86299009
6-(5-chloro-2-fluoro-4-pyridinyl)-1-[(5-fluoro-3-pyridinyl)methyl]benzimidazole
CID 90415126
tert-butyl (3R)-3-[[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 90414159

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate (CID 86299076) is tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1.
What is the InChIKey of tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate?
The InChIKey is SPHKFBWPHXOSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-24(2,3)32-23(31)29-22-11-18(19(25)12-27-22)16-7-8-20-21(10-16)30(14-28-20)13-15-5-4-6-17(26)9-15/h4-12,14H,13H2,1-3H3,(H,27,29,31).
What are the key properties of tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate?
tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate has a molecular weight of 452.92 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 86299076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).