tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate

C27H27F2N5O2 — CID 139392835

IUPACtert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(c2c(-c3ccccc3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIInChI=1S/C27H27F2N5O2/c1-27(2,3)36-26(35)31-11-16-14-34(15-16)24-19(17-7-5-4-6-8-17)12-30-13-20(24)25-32-22-10-18(28)9-21(29)23(22)33-25/h4-10,12-13,16H,11,14-15H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyITVTZHVTHOSTGK-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.53
Rot. Bonds5

About tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate (PubChem CID 139392835) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate
PubChem CID139392835
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Nametert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(c2c(-c3ccccc3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIInChI=1S/C27H27F2N5O2/c1-27(2,3)36-26(35)31-11-16-14-34(15-16)24-19(17-7-5-4-6-8-17)12-30-13-20(24)25-32-22-10-18(28)9-21(29)23(22)33-25/h4-10,12-13,16H,11,14-15H2,1-3H3,(H,31,35)(H,32,33)
InChIKeyITVTZHVTHOSTGK-UHFFFAOYSA-N
XLogP5.53
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

[1-[3-(6-chloro-4-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-yl]methanamine
CID 139392873
3-(aminomethyl)-1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]azetidin-3-ol
CID 139392593
tert-butyl N-[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamate
CID 155154580
tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate
CID 137268454
tert-butyl N-[[(3R)-1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 96548725
tert-butyl N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71632456
tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68925073
tert-butyl N-[[(3S)-1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]methyl]carbamate
CID 97174419
tert-butyl N-[[1-[3-(cyclopropylamino)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 71632454
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
tert-butyl N-[[(3R,5S)-1-benzyl-5-[[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 142426016
tert-butyl N-[1-[(8-phenyl-1,6-naphthyridin-2-yl)methyl]piperidin-4-yl]carbamate
CID 122495391

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate (CID 139392835) is tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CN(c2c(-c3ccccc3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1.
What is the InChIKey of tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate?
The InChIKey is ITVTZHVTHOSTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-27(2,3)36-26(35)31-11-16-14-34(15-16)24-19(17-7-5-4-6-8-17)12-30-13-20(24)25-32-22-10-18(28)9-21(29)23(22)33-25/h4-10,12-13,16H,11,14-15H2,1-3H3,(H,31,35)(H,32,33).
What are the key properties of tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate has a molecular weight of 491.54 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-phenyl-4-pyridinyl]azetidin-3-yl]methyl]carbamate is sourced from PubChem (CID 139392835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).