5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one

C48H48FN13O3 — CID 158694767

IUPAC5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1.O=C(c1ccc2c(c1)CN(c1cccc(-c3nncn3C3CC3)n1)C2=O)N1CCCCC1
InChIInChI=1S/C24H24FN7O.C24H24N6O2/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16;31-23(28-11-2-1-3-12-28)16-7-10-19-17(13-16)14-29(24(19)32)21-6-4-5-20(26-21)22-27-25-15-30(22)18-8-9-18/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33);4-7,10,13,15,18H,1-3,8-9,11-12,14H2
InChIKeyIGUKUMQMYZJQGL-UHFFFAOYSA-N
MW874.00 g/mol
LogP8.15
Rot. Bonds10

About 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one (PubChem CID 158694767) has the molecular formula C48H48FN13O3 and a molecular weight of 874.00 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one
PubChem CID158694767
Molecular FormulaC48H48FN13O3
Molecular Weight874.00 g/mol
Exact Mass873.40
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1.O=C(c1ccc2c(c1)CN(c1cccc(-c3nncn3C3CC3)n1)C2=O)N1CCCCC1
InChIInChI=1S/C24H24FN7O.C24H24N6O2/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16;31-23(28-11-2-1-3-12-28)16-7-10-19-17(13-16)14-29(24(19)32)21-6-4-5-20(26-21)22-27-25-15-30(22)18-8-9-18/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33);4-7,10,13,15,18H,1-3,8-9,11-12,14H2
InChIKeyIGUKUMQMYZJQGL-UHFFFAOYSA-N
XLogP8.15
TPSA174.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.00
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one with MolForge

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Related Compounds

Selonsertib
CID 71245288
3-(2-(Cyclopropanecarboxamido)imidazo[1,2-b]pyridazin-6-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-4-methylbenzamide
CID 153583901
TRK degrader CG416
CID 146410659
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 146410948
2-(2,6-dioxopiperidin-3-yl)-5-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
CID 146411074
US11136324, Example 9
CID 135307214
US11136324, Example 8
CID 135307239
US10787435, Example 002
CID 135307247
US11040968, Example 003
CID 137511135
US11040968, Example 002
CID 137511328
US11136324, Example 60
CID 142417427
US11136324, Example 31
CID 142417442

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one (CID 158694767) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one is Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1.O=C(c1ccc2c(c1)CN(c1cccc(-c3nncn3C3CC3)n1)C2=O)N1CCCCC1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one?
The InChIKey is IGUKUMQMYZJQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O.C24H24N6O2/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16;31-23(28-11-2-1-3-12-28)16-7-10-19-17(13-16)14-29(24(19)32)21-6-4-5-20(26-21)22-27-25-15-30(22)18-8-9-18/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33);4-7,10,13,15,18H,1-3,8-9,11-12,14H2.
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one?
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one has a molecular weight of 874.00 g/mol, XLogP of 8.15, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-(piperidine-1-carbonyl)-3H-isoindol-1-one is sourced from PubChem (CID 158694767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).