3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide

C19H17F4N3O3 — CID 162445134

IUPAC3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide
SMILESCOc1ccc2[nH]cc(NC(=O)c3ccc(OCCCC(F)(F)F)c(F)c3)c2n1
InChIInChI=1S/C19H17F4N3O3/c1-28-16-6-4-13-17(26-16)14(10-24-13)25-18(27)11-3-5-15(12(20)9-11)29-8-2-7-19(21,22)23/h3-6,9-10,24H,2,7-8H2,1H3,(H,25,27)
InChIKeyZZISGXRDEPFUOH-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.68
Rot. Bonds7

About 3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide

3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide (PubChem CID 162445134) has the molecular formula C19H17F4N3O3 and a molecular weight of 411.36 g/mol. Its IUPAC name is 3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide.

Molecular Properties

Compound Name3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide
PubChem CID162445134
Molecular FormulaC19H17F4N3O3
Molecular Weight411.36 g/mol
Exact Mass411.12
IUPAC Name3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide
SMILESCOc1ccc2[nH]cc(NC(=O)c3ccc(OCCCC(F)(F)F)c(F)c3)c2n1
InChIInChI=1S/C19H17F4N3O3/c1-28-16-6-4-13-17(26-16)14(10-24-13)25-18(27)11-3-5-15(12(20)9-11)29-8-2-7-19(21,22)23/h3-6,9-10,24H,2,7-8H2,1H3,(H,25,27)
InChIKeyZZISGXRDEPFUOH-UHFFFAOYSA-N
XLogP4.68
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
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N-(3-fluoro-4-methoxyphenyl)-5-propan-2-yloxy-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 10172191
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
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3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
N-(3-fluoro-4-methoxyphenyl)-1H-indole-6-carboxamide
CID 60971449
4-ethoxy-3-fluoro-N-(3-methoxyphenyl)benzamide
CID 110762258
methyl 2-[(3-fluoro-4-methoxybenzoyl)amino]-4,5-dimethoxybenzoate
CID 27845329
4-bromo-3-fluoro-N-(6-methoxy-3-pyridinyl)benzamide
CID 47421902
3-fluoro-4-methoxy-N-[3-(4-methoxyphenoxy)propyl]benzamide
CID 86836580

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide?
The IUPAC name of 3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide (CID 162445134) is 3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide.
What is the SMILES notation for 3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide?
The canonical SMILES for 3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide is COc1ccc2[nH]cc(NC(=O)c3ccc(OCCCC(F)(F)F)c(F)c3)c2n1.
What is the InChIKey of 3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide?
The InChIKey is ZZISGXRDEPFUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O3/c1-28-16-6-4-13-17(26-16)14(10-24-13)25-18(27)11-3-5-15(12(20)9-11)29-8-2-7-19(21,22)23/h3-6,9-10,24H,2,7-8H2,1H3,(H,25,27).
What are the key properties of 3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide?
3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide has a molecular weight of 411.36 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)-4-(4,4,4-trifluorobutoxy)benzamide is sourced from PubChem (CID 162445134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).