tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate

C28H35FN6O4 — CID 87962639

IUPACtert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate
SMILESCC(C)CCn1c(CN2C(=O)/C(=N\OCCF)c3cccnc32)nc2cc(CNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C28H35FN6O4/c1-18(2)10-13-34-22-9-8-19(16-31-27(37)39-28(3,4)5)15-21(22)32-23(34)17-35-25-20(7-6-12-30-25)24(26(35)36)33-38-14-11-29/h6-9,12,15,18H,10-11,13-14,16-17H2,1-5H3,(H,31,37)/b33-24-
InChIKeyYWJSZDUGORQBIT-GIBOGKFOSA-N
MW538.62 g/mol
LogP4.74
Rot. Bonds10

About tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate

tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate (PubChem CID 87962639) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate
PubChem CID87962639
Molecular FormulaC28H35FN6O4
Molecular Weight538.62 g/mol
Exact Mass538.27
IUPAC Nametert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate
SMILESCC(C)CCn1c(CN2C(=O)/C(=N\OCCF)c3cccnc32)nc2cc(CNC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C28H35FN6O4/c1-18(2)10-13-34-22-9-8-19(16-31-27(37)39-28(3,4)5)15-21(22)32-23(34)17-35-25-20(7-6-12-30-25)24(26(35)36)33-38-14-11-29/h6-9,12,15,18H,10-11,13-14,16-17H2,1-5H3,(H,31,37)/b33-24-
InChIKeyYWJSZDUGORQBIT-GIBOGKFOSA-N
XLogP4.74
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate (CID 87962639) is tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate is CC(C)CCn1c(CN2C(=O)/C(=N\OCCF)c3cccnc32)nc2cc(CNC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate?
The InChIKey is YWJSZDUGORQBIT-GIBOGKFOSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-18(2)10-13-34-22-9-8-19(16-31-27(37)39-28(3,4)5)15-21(22)32-23(34)17-35-25-20(7-6-12-30-25)24(26(35)36)33-38-14-11-29/h6-9,12,15,18H,10-11,13-14,16-17H2,1-5H3,(H,31,37)/b33-24-.
What are the key properties of tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate?
tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate has a molecular weight of 538.62 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate is sourced from PubChem (CID 87962639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).