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

C28H29F2N3O2 — CID 24760562

IUPACN-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2cccc(OC(F)F)c2)C(=O)c2nccc3cc[nH]c23)cc1
InChIInChI=1S/C28H29F2N3O2/c1-28(2,3)22-9-7-20(8-10-22)18-33(16-13-19-5-4-6-23(17-19)35-27(29)30)26(34)25-24-21(11-14-31-24)12-15-32-25/h4-12,14-15,17,27,31H,13,16,18H2,1-3H3
InChIKeyHEFHCGZKYYNQQW-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.35
Rot. Bonds8

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

N-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (PubChem CID 24760562) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
PubChem CID24760562
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2cccc(OC(F)F)c2)C(=O)c2nccc3cc[nH]c23)cc1
InChIInChI=1S/C28H29F2N3O2/c1-28(2,3)22-9-7-20(8-10-22)18-33(16-13-19-5-4-6-23(17-19)35-27(29)30)26(34)25-24-21(11-14-31-24)12-15-32-25/h4-12,14-15,17,27,31H,13,16,18H2,1-3H3
InChIKeyHEFHCGZKYYNQQW-UHFFFAOYSA-N
XLogP6.35
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (CID 24760562) is N-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is CC(C)(C)c1ccc(CN(CCc2cccc(OC(F)F)c2)C(=O)c2nccc3cc[nH]c23)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The InChIKey is HEFHCGZKYYNQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-28(2,3)22-9-7-20(8-10-22)18-33(16-13-19-5-4-6-23(17-19)35-27(29)30)26(34)25-24-21(11-14-31-24)12-15-32-25/h4-12,14-15,17,27,31H,13,16,18H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
N-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-[2-[3-(difluoromethoxy)phenyl]ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 24760562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).