N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide

C29H20ClF3N4O2 — CID 46221890

IUPACN-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide
SMILESO=C(Nc1ccc(-n2ccc3nc(C(=O)NCc4ccccc4)ccc32)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C29H20ClF3N4O2/c30-23-11-6-19(16-22(23)29(31,32)33)27(38)35-20-7-9-21(10-8-20)37-15-14-24-26(37)13-12-25(36-24)28(39)34-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,34,39)(H,35,38)
InChIKeySETMDCJBVALHGI-UHFFFAOYSA-N
MW548.95 g/mol
LogP6.88
Rot. Bonds6

About N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide

N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide (PubChem CID 46221890) has the molecular formula C29H20ClF3N4O2 and a molecular weight of 548.95 g/mol. Its IUPAC name is N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide
PubChem CID46221890
Molecular FormulaC29H20ClF3N4O2
Molecular Weight548.95 g/mol
Exact Mass548.12
IUPAC NameN-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide
SMILESO=C(Nc1ccc(-n2ccc3nc(C(=O)NCc4ccccc4)ccc32)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C29H20ClF3N4O2/c30-23-11-6-19(16-22(23)29(31,32)33)27(38)35-20-7-9-21(10-8-20)37-15-14-24-26(37)13-12-25(36-24)28(39)34-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,34,39)(H,35,38)
InChIKeySETMDCJBVALHGI-UHFFFAOYSA-N
XLogP6.88
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide?
The IUPAC name of N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide (CID 46221890) is N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide?
The canonical SMILES for N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide is O=C(Nc1ccc(-n2ccc3nc(C(=O)NCc4ccccc4)ccc32)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide?
The InChIKey is SETMDCJBVALHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N4O2/c30-23-11-6-19(16-22(23)29(31,32)33)27(38)35-20-7-9-21(10-8-20)37-15-14-24-26(37)13-12-25(36-24)28(39)34-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,34,39)(H,35,38).
What are the key properties of N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide?
N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide has a molecular weight of 548.95 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 46221890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).