3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile

C23H26F4N6O — CID 144713629

About 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile

3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile (PubChem CID 144713629) has the molecular formula C23H26F4N6O and a molecular weight of 478.49 g/mol. Its IUPAC name is 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile.

Molecular Properties

• Compound Name: 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile
• PubChem CID: 144713629
• Molecular Formula: C23H26F4N6O
• Molecular Weight: 478.49 g/mol
• Exact Mass: 478.21
• IUPAC Name: 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile
• SMILES: C#N.CC(C)(C)NC(c1ccc(Nc2nn(CC3CC3)c3cc[nH]c(=O)c23)cc1F)C(F)(F)F
• InChI: InChI=1S/C22H25F4N5O.CHN/c1-21(2,3)29-18(22(24,25)26)14-7-6-13(10-15(14)23)28-19-17-16(8-9-27-20(17)32)31(30-19)11-12-4-5-12;1-2/h6-10,12,18,29H,4-5,11H2,1-3H3,(H,27,32)(H,28,30);1H
• InChIKey: GSFADYWLCHHMQI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 98.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.49
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile?

The IUPAC name of 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile (CID 144713629) is 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile.

What is the SMILES notation for 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile?

The canonical SMILES for 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile is C#N.CC(C)(C)NC(c1ccc(Nc2nn(CC3CC3)c3cc[nH]c(=O)c23)cc1F)C(F)(F)F.

What is the InChIKey of 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile?

The InChIKey is GSFADYWLCHHMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O.CHN/c1-21(2,3)29-18(22(24,25)26)14-7-6-13(10-15(14)23)28-19-17-16(8-9-27-20(17)32)31(30-19)11-12-4-5-12;1-2/h6-10,12,18,29H,4-5,11H2,1-3H3,(H,27,32)(H,28,30);1H.

What are the key properties of 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile?

3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile has a molecular weight of 478.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-fluoroanilino]-1-(cyclopropylmethyl)-5H-pyrazolo[4,3-c]pyridin-4-one;formonitrile is sourced from PubChem (CID 144713629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).