N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide

C28H26F3N7O2 — CID 58366362

IUPACN-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCOc1c(CN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1
InChIInChI=1S/C28H26F3N7O2/c1-16-5-6-18(11-24(16)38-15-23(35-36-38)19-9-17-7-8-32-26(17)33-13-19)27(39)34-22-12-21(28(29,30)31)10-20(14-37(2)3)25(22)40-4/h5-13,15H,14H2,1-4H3,(H,32,33)(H,34,39)
InChIKeyHRYAGUGSSAGXGH-UHFFFAOYSA-N
MW549.56 g/mol
LogP5.46
Rot. Bonds7

About N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide

N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 58366362) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
PubChem CID58366362
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC NameN-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCOc1c(CN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1
InChIInChI=1S/C28H26F3N7O2/c1-16-5-6-18(11-24(16)38-15-23(35-36-38)19-9-17-7-8-32-26(17)33-13-19)27(39)34-22-12-21(28(29,30)31)10-20(14-37(2)3)25(22)40-4/h5-13,15H,14H2,1-4H3,(H,32,33)(H,34,39)
InChIKeyHRYAGUGSSAGXGH-UHFFFAOYSA-N
XLogP5.46
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 58366362) is N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is COc1c(CN(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The InChIKey is HRYAGUGSSAGXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-16-5-6-18(11-24(16)38-15-23(35-36-38)19-9-17-7-8-32-26(17)33-13-19)27(39)34-22-12-21(28(29,30)31)10-20(14-37(2)3)25(22)40-4/h5-13,15H,14H2,1-4H3,(H,32,33)(H,34,39).
What are the key properties of N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 549.56 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58366362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).