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

C21H23ClFN3O2 — CID 86615269

IUPACtert-butyl N-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCc1[nH]c2c(N(Cc3ccc(F)cc3)C(=O)OC(C)(C)C)nc(Cl)cc2c1C
InChIInChI=1S/C21H23ClFN3O2/c1-12-13(2)24-18-16(12)10-17(22)25-19(18)26(20(27)28-21(3,4)5)11-14-6-8-15(23)9-7-14/h6-10,24H,11H2,1-5H3
InChIKeyCUJMAGJRDRGCLD-UHFFFAOYSA-N
MW403.89 g/mol
LogP5.91
Rot. Bonds3

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

tert-butyl N-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 86615269) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
PubChem CID86615269
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Nametert-butyl N-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCc1[nH]c2c(N(Cc3ccc(F)cc3)C(=O)OC(C)(C)C)nc(Cl)cc2c1C
InChIInChI=1S/C21H23ClFN3O2/c1-12-13(2)24-18-16(12)10-17(22)25-19(18)26(20(27)28-21(3,4)5)11-14-6-8-15(23)9-7-14/h6-10,24H,11H2,1-5H3
InChIKeyCUJMAGJRDRGCLD-UHFFFAOYSA-N
XLogP5.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.89
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate (CID 86615269) is tert-butyl N-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate is Cc1[nH]c2c(N(Cc3ccc(F)cc3)C(=O)OC(C)(C)C)nc(Cl)cc2c1C.
What is the InChIKey of tert-butyl N-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is CUJMAGJRDRGCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-12-13(2)24-18-16(12)10-17(22)25-19(18)26(20(27)28-21(3,4)5)11-14-6-8-15(23)9-7-14/h6-10,24H,11H2,1-5H3.
What are the key properties of tert-butyl N-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate?
tert-butyl N-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 403.89 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 86615269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).