3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide

C25H20F2N6O3 — CID 66563698

IUPAC3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3F)cc12
InChIInChI=1S/C25H20F2N6O3/c1-25(2,12-28)14-6-4-5-13(9-14)22(34)31-18-8-7-17(26)19(20(18)27)23(35)30-15-10-16-21(29-11-15)32-33-24(16)36-3/h4-11H,1-3H3,(H,30,35)(H,31,34)(H,29,32,33)
InChIKeyBCTNUFBSYWOHHJ-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.55
Rot. Bonds6

About 3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide

3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide (PubChem CID 66563698) has the molecular formula C25H20F2N6O3 and a molecular weight of 490.47 g/mol. Its IUPAC name is 3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide.

Molecular Properties

Compound Name3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
PubChem CID66563698
Molecular FormulaC25H20F2N6O3
Molecular Weight490.47 g/mol
Exact Mass490.16
IUPAC Name3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3F)cc12
InChIInChI=1S/C25H20F2N6O3/c1-25(2,12-28)14-6-4-5-13(9-14)22(34)31-18-8-7-17(26)19(20(18)27)23(35)30-15-10-16-21(29-11-15)32-33-24(16)36-3/h4-11H,1-3H3,(H,30,35)(H,31,34)(H,29,32,33)
InChIKeyBCTNUFBSYWOHHJ-UHFFFAOYSA-N
XLogP4.55
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide?
The IUPAC name of 3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide (CID 66563698) is 3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide.
What is the SMILES notation for 3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide?
The canonical SMILES for 3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide is COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3F)cc12.
What is the InChIKey of 3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide?
The InChIKey is BCTNUFBSYWOHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O3/c1-25(2,12-28)14-6-4-5-13(9-14)22(34)31-18-8-7-17(26)19(20(18)27)23(35)30-15-10-16-21(29-11-15)32-33-24(16)36-3/h4-11H,1-3H3,(H,30,35)(H,31,34)(H,29,32,33).
What are the key properties of 3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide?
3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide has a molecular weight of 490.47 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2,6-difluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 66563698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).