5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide

C25H21FN6O3 — CID 71460335

IUPAC5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3F)cc12
InChIInChI=1S/C25H21FN6O3/c1-25(2,13-27)15-6-4-5-14(9-15)22(33)29-16-7-8-20(26)18(10-16)23(34)30-17-11-19-21(28-12-17)31-32-24(19)35-3/h4-12H,1-3H3,(H,29,33)(H,30,34)(H,28,31,32)
InChIKeyQBIYTYHEYKLAEP-UHFFFAOYSA-N
MW472.48 g/mol
LogP4.41
Rot. Bonds6

About 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide

5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide (PubChem CID 71460335) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide.

Molecular Properties

Compound Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
PubChem CID71460335
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3F)cc12
InChIInChI=1S/C25H21FN6O3/c1-25(2,13-27)15-6-4-5-14(9-15)22(33)29-16-7-8-20(26)18(10-16)23(34)30-17-11-19-21(28-12-17)31-32-24(19)35-3/h4-12H,1-3H3,(H,29,33)(H,30,34)(H,28,31,32)
InChIKeyQBIYTYHEYKLAEP-UHFFFAOYSA-N
XLogP4.41
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide?
The IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide (CID 71460335) is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide.
What is the SMILES notation for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide?
The canonical SMILES for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide is COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3F)cc12.
What is the InChIKey of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide?
The InChIKey is QBIYTYHEYKLAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-25(2,13-27)15-6-4-5-14(9-15)22(33)29-16-7-8-20(26)18(10-16)23(34)30-17-11-19-21(28-12-17)31-32-24(19)35-3/h4-12H,1-3H3,(H,29,33)(H,30,34)(H,28,31,32).
What are the key properties of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide?
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide has a molecular weight of 472.48 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 71460335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).