tert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate

C28H29ClFN3O2 — CID 86615268

IUPACtert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCc1c(C)n(Cc2ccccc2)c2c(N(Cc3ccc(F)cc3)C(=O)OC(C)(C)C)nc(Cl)cc12
InChIInChI=1S/C28H29ClFN3O2/c1-18-19(2)32(16-20-9-7-6-8-10-20)25-23(18)15-24(29)31-26(25)33(27(34)35-28(3,4)5)17-21-11-13-22(30)14-12-21/h6-15H,16-17H2,1-5H3
InChIKeyFBZLYVALQOYTME-UHFFFAOYSA-N
MW494.01 g/mol
LogP7.44
Rot. Bonds5

About tert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate

tert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 86615268) has the molecular formula C28H29ClFN3O2 and a molecular weight of 494.01 g/mol. Its IUPAC name is tert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
PubChem CID86615268
Molecular FormulaC28H29ClFN3O2
Molecular Weight494.01 g/mol
Exact Mass493.19
IUPAC Nametert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCc1c(C)n(Cc2ccccc2)c2c(N(Cc3ccc(F)cc3)C(=O)OC(C)(C)C)nc(Cl)cc12
InChIInChI=1S/C28H29ClFN3O2/c1-18-19(2)32(16-20-9-7-6-8-10-20)25-23(18)15-24(29)31-26(25)33(27(34)35-28(3,4)5)17-21-11-13-22(30)14-12-21/h6-15H,16-17H2,1-5H3
InChIKeyFBZLYVALQOYTME-UHFFFAOYSA-N
XLogP7.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.01
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate (CID 86615268) is tert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate is Cc1c(C)n(Cc2ccccc2)c2c(N(Cc3ccc(F)cc3)C(=O)OC(C)(C)C)nc(Cl)cc12.
What is the InChIKey of tert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is FBZLYVALQOYTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O2/c1-18-19(2)32(16-20-9-7-6-8-10-20)25-23(18)15-24(29)31-26(25)33(27(34)35-28(3,4)5)17-21-11-13-22(30)14-12-21/h6-15H,16-17H2,1-5H3.
What are the key properties of tert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
tert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 494.01 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-benzyl-5-chloro-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 86615268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).