US11345676, Example 24

C26H26FN7O2 — CID 135347751

IUPAC2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide
SMILESCC(C)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=C(C=CC(=C3)OC4=CC=CC(=N4)N5CCCC5)F
InChIInChI=1S/C26H26FN7O2/c1-17(2)34-16-28-32-25(34)21-7-5-8-22(29-21)30-26(35)19-15-18(11-12-20(19)27)36-24-10-6-9-23(31-24)33-13-3-4-14-33/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,30,35)
InChIKeyJRTBTVKLKQTREW-UHFFFAOYSA-N
MW487.50 g/mol
LogP3.80
Rot. Bonds7

About US11345676, Example 24

US11345676, Example 24 (PubChem CID 135347751) has the molecular formula C26H26FN7O2 and a molecular weight of 487.50 g/mol. Its IUPAC name is 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide.

Molecular Properties

Compound NameUS11345676, Example 24
PubChem CID135347751
Molecular FormulaC26H26FN7O2
Molecular Weight487.50 g/mol
Exact Mass487.21
IUPAC Name2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide
SMILESCC(C)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=C(C=CC(=C3)OC4=CC=CC(=N4)N5CCCC5)F
InChIInChI=1S/C26H26FN7O2/c1-17(2)34-16-28-32-25(34)21-7-5-8-22(29-21)30-26(35)19-15-18(11-12-20(19)27)36-24-10-6-9-23(31-24)33-13-3-4-14-33/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,30,35)
InChIKeyJRTBTVKLKQTREW-UHFFFAOYSA-N
XLogP3.80
TPSA98.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity724

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(7S)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 140430627
6-{[(2s)-4-Methylmorpholin-2-Yl]methoxy}-2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053598
(R)-2-(6-(4-(1-Hydroxypropan-2-yl)-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-6-isopropoxyisoindolin-1-one
CID 127053601
4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride
CID 166627467
2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride
CID 166630963
6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 166634204
N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl)-2-(3-fluoro-5-(morpholinomethyl)phenoxy)acetamide
CID 24739813
3-(imidazo[1,2-b]pyridazin-6-yloxy)-N-phenylbenzamide
CID 57441068
3-(imidazo[1,2-b]pyridazin-6-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 57505784
N-[3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)oxyphenyl]-3-fluorobenzamide
CID 57708543
3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy-N-[2-(tetrazol-1-yl)ethyl]benzamide;hydrochloride
CID 132253163
15-(4-Methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458386

Frequently Asked Questions

What is the IUPAC name of US11345676, Example 24?
The IUPAC name of US11345676, Example 24 (CID 135347751) is 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-[(6-pyrrolidin-1-yl-2-pyridinyl)oxy]benzamide.
What is the SMILES notation for US11345676, Example 24?
The canonical SMILES for US11345676, Example 24 is CC(C)N1C=NN=C1C2=NC(=CC=C2)NC(=O)C3=C(C=CC(=C3)OC4=CC=CC(=N4)N5CCCC5)F.
What is the InChIKey of US11345676, Example 24?
The InChIKey is JRTBTVKLKQTREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-17(2)34-16-28-32-25(34)21-7-5-8-22(29-21)30-26(35)19-15-18(11-12-20(19)27)36-24-10-6-9-23(31-24)33-13-3-4-14-33/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,30,35).
What are the key properties of US11345676, Example 24?
US11345676, Example 24 has a molecular weight of 487.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for US11345676, Example 24 is sourced from PubChem (CID 135347751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).