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

C30H29F3N6O2 — CID 58367074

IUPACN-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCOc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1
InChIInChI=1S/C30H29F3N6O2/c1-17(2)5-7-19-12-23(30(31,32)33)14-24(27(19)41-4)36-29(40)21-8-6-18(3)26(13-21)39-16-25(37-38-39)22-11-20-9-10-34-28(20)35-15-22/h6,8-17H,5,7H2,1-4H3,(H,34,35)(H,36,40)
InChIKeyYWOFRNKXALVFGR-UHFFFAOYSA-N
MW562.60 g/mol
LogP6.99
Rot. Bonds8

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

N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (PubChem CID 58367074) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
PubChem CID58367074
Molecular FormulaC30H29F3N6O2
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC NameN-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
SMILESCOc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1
InChIInChI=1S/C30H29F3N6O2/c1-17(2)5-7-19-12-23(30(31,32)33)14-24(27(19)41-4)36-29(40)21-8-6-18(3)26(13-21)39-16-25(37-38-39)22-11-20-9-10-34-28(20)35-15-22/h6,8-17H,5,7H2,1-4H3,(H,34,35)(H,36,40)
InChIKeyYWOFRNKXALVFGR-UHFFFAOYSA-N
XLogP6.99
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-{2-Fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-benzyl}-4-trifluoromethoxy-benzamide
CID 121249871
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 148505374
N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide
CID 51001753
US8653087, III-541
CID 68036371
US8653087, III-542
CID 68039569
US10844062, Example 69
CID 130321776
US20240025884, Example 395
CID 170673134
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
CID 68305649
US11352354, Example V-c-17
CID 146621422
N-[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134455707
2-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide
CID 51000530
3,4-dimethyl-N-[2-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyrazole-5-carboxamide
CID 90241318

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The IUPAC name of N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide (CID 58367074) is N-[2-methoxy-3-(3-methylbutyl)-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is COc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cnc4[nH]ccc4c3)nn2)c1.
What is the InChIKey of N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
The InChIKey is YWOFRNKXALVFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-17(2)5-7-19-12-23(30(31,32)33)14-24(27(19)41-4)36-29(40)21-8-6-18(3)26(13-21)39-16-25(37-38-39)22-11-20-9-10-34-28(20)35-15-22/h6,8-17H,5,7H2,1-4H3,(H,34,35)(H,36,40).
What are the key properties of N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide?
N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide has a molecular weight of 562.60 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58367074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).