N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

C27H27ClFN3O — CID 24760410

IUPACN-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(F)c(Cl)c2)C(=O)c2nccc3cc[nH]c23)cc1
InChIInChI=1S/C27H27ClFN3O/c1-27(2,3)21-7-4-19(5-8-21)17-32(15-12-18-6-9-23(29)22(28)16-18)26(33)25-24-20(10-13-30-24)11-14-31-25/h4-11,13-14,16,30H,12,15,17H2,1-3H3
InChIKeyHXKWVOFZSQQLCF-UHFFFAOYSA-N
MW463.98 g/mol
LogP6.54
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (PubChem CID 24760410) has the molecular formula C27H27ClFN3O and a molecular weight of 463.98 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
PubChem CID24760410
Molecular FormulaC27H27ClFN3O
Molecular Weight463.98 g/mol
Exact Mass463.18
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(F)c(Cl)c2)C(=O)c2nccc3cc[nH]c23)cc1
InChIInChI=1S/C27H27ClFN3O/c1-27(2,3)21-7-4-19(5-8-21)17-32(15-12-18-6-9-23(29)22(28)16-18)26(33)25-24-20(10-13-30-24)11-14-31-25/h4-11,13-14,16,30H,12,15,17H2,1-3H3
InChIKeyHXKWVOFZSQQLCF-UHFFFAOYSA-N
XLogP6.54
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.98
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (CID 24760410) is N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is CC(C)(C)c1ccc(CN(CCc2ccc(F)c(Cl)c2)C(=O)c2nccc3cc[nH]c23)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The InChIKey is HXKWVOFZSQQLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O/c1-27(2,3)21-7-4-19(5-8-21)17-32(15-12-18-6-9-23(29)22(28)16-18)26(33)25-24-20(10-13-30-24)11-14-31-25/h4-11,13-14,16,30H,12,15,17H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide has a molecular weight of 463.98 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 24760410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).