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

C32H26F3N5O3 — CID 53361482

IUPACN-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)cc1)c1cc(N2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H26F3N5O3/c33-32(34,35)23-18-22(19-26(20-23)39-14-16-43-17-15-39)31(42)37-24-6-8-25(9-7-24)40-13-11-27-28(40)10-12-36-29(27)38-30(41)21-4-2-1-3-5-21/h1-13,18-20H,14-17H2,(H,37,42)(H,36,38,41)
InChIKeyKXDBJSQIZLTBDZ-UHFFFAOYSA-N
MW585.59 g/mol
LogP6.39
Rot. Bonds6

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

N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (PubChem CID 53361482) has the molecular formula C32H26F3N5O3 and a molecular weight of 585.59 g/mol. Its IUPAC name is N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
PubChem CID53361482
Molecular FormulaC32H26F3N5O3
Molecular Weight585.59 g/mol
Exact Mass585.20
IUPAC NameN-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)cc1)c1cc(N2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H26F3N5O3/c33-32(34,35)23-18-22(19-26(20-23)39-14-16-43-17-15-39)31(42)37-24-6-8-25(9-7-24)40-13-11-27-28(40)10-12-36-29(27)38-30(41)21-4-2-1-3-5-21/h1-13,18-20H,14-17H2,(H,37,42)(H,36,38,41)
InChIKeyKXDBJSQIZLTBDZ-UHFFFAOYSA-N
XLogP6.39
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 56.39
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-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (CID 53361482) is N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is O=C(Nc1ccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)cc1)c1cc(N2CCOCC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The InChIKey is KXDBJSQIZLTBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5O3/c33-32(34,35)23-18-22(19-26(20-23)39-14-16-43-17-15-39)31(42)37-24-6-8-25(9-7-24)40-13-11-27-28(40)10-12-36-29(27)38-30(41)21-4-2-1-3-5-21/h1-13,18-20H,14-17H2,(H,37,42)(H,36,38,41).
What are the key properties of N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide has a molecular weight of 585.59 g/mol, XLogP of 6.39, 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-morpholin-4-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 53361482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).