N-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide

C27H30FIN6O2 — CID 170236216

IUPACN-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide
SMILESCc1cc(F)c(C(=O)N(C)c2cn(C(C)(C)C)nc2I)cc1-c1cc(N2CCOCC2)n2cncc2c1
InChIInChI=1S/C27H30FIN6O2/c1-17-10-22(28)21(26(36)32(5)23-15-35(27(2,3)4)31-25(23)29)13-20(17)18-11-19-14-30-16-34(19)24(12-18)33-6-8-37-9-7-33/h10-16H,6-9H2,1-5H3
InChIKeyFWUBVVREUZYOKD-UHFFFAOYSA-N
MW616.48 g/mol
LogP5.12
Rot. Bonds4

About N-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide

N-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide (PubChem CID 170236216) has the molecular formula C27H30FIN6O2 and a molecular weight of 616.48 g/mol. Its IUPAC name is N-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide.

Molecular Properties

Compound NameN-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide
PubChem CID170236216
Molecular FormulaC27H30FIN6O2
Molecular Weight616.48 g/mol
Exact Mass616.15
IUPAC NameN-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide
SMILESCc1cc(F)c(C(=O)N(C)c2cn(C(C)(C)C)nc2I)cc1-c1cc(N2CCOCC2)n2cncc2c1
InChIInChI=1S/C27H30FIN6O2/c1-17-10-22(28)21(26(36)32(5)23-15-35(27(2,3)4)31-25(23)29)13-20(17)18-11-19-14-30-16-34(19)24(12-18)33-6-8-37-9-7-33/h10-16H,6-9H2,1-5H3
InChIKeyFWUBVVREUZYOKD-UHFFFAOYSA-N
XLogP5.12
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-ethyl-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-4-methylbenzoic acid
CID 169077644
5-(2-ethyl-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-4-methylbenzamide
CID 169077913
1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-[5-morpholin-4-yl-2-(trihydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]phenyl]pyrazole-4-carboxamide
CID 176697955
methyl 2-fluoro-5-(3-fluoro-8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)-4-methylbenzoate
CID 169077893
5-fluoro-N-[2-fluoro-4-methyl-5-(2-methyl-5-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carboxamide
CID 176697998
methyl 2-fluoro-4-methyl-5-(2-methyl-8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)benzoate
CID 169130803
1-tert-butyl-3-fluoro-N-[2-fluoro-4-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide
CID 169077877
2-tert-butyl-N-[2-fluoro-4-methyl-5-(2-methyl-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]triazole-4-carboxamide
CID 169077793
N-(1-tert-butyl-5-fluoropyrazol-4-yl)-2-fluoro-4-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)benzamide
CID 169077816
2-fluoro-4-methyl-5-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)benzamide
CID 169130860
methyl 5-(2-amino-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-fluoro-4-methylbenzoate
CID 169077757
1-tert-butyl-5-fluoro-N-[2-fluoro-4-methyl-5-(2-methyl-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]pyrazole-4-carboxamide
CID 169077763

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide?
The IUPAC name of N-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide (CID 170236216) is N-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide.
What is the SMILES notation for N-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide?
The canonical SMILES for N-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide is Cc1cc(F)c(C(=O)N(C)c2cn(C(C)(C)C)nc2I)cc1-c1cc(N2CCOCC2)n2cncc2c1.
What is the InChIKey of N-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide?
The InChIKey is FWUBVVREUZYOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FIN6O2/c1-17-10-22(28)21(26(36)32(5)23-15-35(27(2,3)4)31-25(23)29)13-20(17)18-11-19-14-30-16-34(19)24(12-18)33-6-8-37-9-7-33/h10-16H,6-9H2,1-5H3.
What are the key properties of N-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide?
N-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide has a molecular weight of 616.48 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-3-iodopyrazol-4-yl)-2-fluoro-N,4-dimethyl-5-(5-morpholin-4-ylimidazo[1,5-a]pyridin-7-yl)benzamide is sourced from PubChem (CID 170236216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).