N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

C32H23F3N6O2 — CID 53375782

IUPACN-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(-n4ccc5c(NC(=O)c6ccccc6)nccc54)cc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C32H23F3N6O2/c1-20-18-40(19-37-20)26-16-22(15-23(17-26)32(33,34)35)31(43)38-24-7-9-25(10-8-24)41-14-12-27-28(41)11-13-36-29(27)39-30(42)21-5-3-2-4-6-21/h2-19H,1H3,(H,38,43)(H,36,39,42)
InChIKeyJIBBSYDTGADDPM-UHFFFAOYSA-N
MW580.57 g/mol
LogP7.04
Rot. Bonds6

About N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 53375782) has the molecular formula C32H23F3N6O2 and a molecular weight of 580.57 g/mol. Its IUPAC name is N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID53375782
Molecular FormulaC32H23F3N6O2
Molecular Weight580.57 g/mol
Exact Mass580.18
IUPAC NameN-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(-n4ccc5c(NC(=O)c6ccccc6)nccc54)cc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C32H23F3N6O2/c1-20-18-40(19-37-20)26-16-22(15-23(17-26)32(33,34)35)31(43)38-24-7-9-25(10-8-24)41-14-12-27-28(41)11-13-36-29(27)39-30(42)21-5-3-2-4-6-21/h2-19H,1H3,(H,38,43)(H,36,39,42)
InChIKeyJIBBSYDTGADDPM-UHFFFAOYSA-N
XLogP7.04
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 53375782) is N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(-n4ccc5c(NC(=O)c6ccccc6)nccc54)cc3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is JIBBSYDTGADDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N6O2/c1-20-18-40(19-37-20)26-16-22(15-23(17-26)32(33,34)35)31(43)38-24-7-9-25(10-8-24)41-14-12-27-28(41)11-13-36-29(27)39-30(42)21-5-3-2-4-6-21/h2-19H,1H3,(H,38,43)(H,36,39,42).
What are the key properties of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 580.57 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 53375782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).