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

C33H28F3N5O3 — CID 46224171

IUPACN-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide
SMILESO=C(Nc1ccc(-n2ccc3nc(C(=O)NCc4ccccc4)ccc32)cc1)c1cc(N2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C33H28F3N5O3/c34-33(35,36)24-18-23(19-27(20-24)40-14-16-44-17-15-40)31(42)38-25-6-8-26(9-7-25)41-13-12-28-30(41)11-10-29(39-28)32(43)37-21-22-4-2-1-3-5-22/h1-13,18-20H,14-17,21H2,(H,37,43)(H,38,42)
InChIKeyKQUXCOOXCCBRBK-UHFFFAOYSA-N
MW599.61 g/mol
LogP6.06
Rot. Bonds7

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

N-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide (PubChem CID 46224171) has the molecular formula C33H28F3N5O3 and a molecular weight of 599.61 g/mol. Its IUPAC name is N-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide
PubChem CID46224171
Molecular FormulaC33H28F3N5O3
Molecular Weight599.61 g/mol
Exact Mass599.21
IUPAC NameN-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide
SMILESO=C(Nc1ccc(-n2ccc3nc(C(=O)NCc4ccccc4)ccc32)cc1)c1cc(N2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C33H28F3N5O3/c34-33(35,36)24-18-23(19-27(20-24)40-14-16-44-17-15-40)31(42)38-25-6-8-26(9-7-25)41-13-12-28-30(41)11-10-29(39-28)32(43)37-21-22-4-2-1-3-5-22/h1-13,18-20H,14-17,21H2,(H,37,43)(H,38,42)
InChIKeyKQUXCOOXCCBRBK-UHFFFAOYSA-N
XLogP6.06
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide?
The IUPAC name of N-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide (CID 46224171) is N-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide?
The canonical SMILES for N-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide is O=C(Nc1ccc(-n2ccc3nc(C(=O)NCc4ccccc4)ccc32)cc1)c1cc(N2CCOCC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide?
The InChIKey is KQUXCOOXCCBRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O3/c34-33(35,36)24-18-23(19-27(20-24)40-14-16-44-17-15-40)31(42)38-25-6-8-26(9-7-25)41-13-12-28-30(41)11-10-29(39-28)32(43)37-21-22-4-2-1-3-5-22/h1-13,18-20H,14-17,21H2,(H,37,43)(H,38,42).
What are the key properties of N-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide?
N-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide has a molecular weight of 599.61 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 46224171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).