4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile

C25H28ClF3N6O — CID 137133833

About 4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile

4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile (PubChem CID 137133833) has the molecular formula C25H28ClF3N6O and a molecular weight of 520.99 g/mol. Its IUPAC name is 4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile
• PubChem CID: 137133833
• Molecular Formula: C25H28ClF3N6O
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.20
• IUPAC Name: 4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile
• SMILES: CC(C)(C)NC(c1ccc(Nc2nn(C(CCC#N)C3CC3)c3cc[nH]c(=O)c23)cc1Cl)C(F)(F)F
• InChI: InChI=1S/C25H28ClF3N6O/c1-24(2,3)33-21(25(27,28)29)16-9-8-15(13-17(16)26)32-22-20-19(10-12-31-23(20)36)35(34-22)18(5-4-11-30)14-6-7-14/h8-10,12-14,18,21,33H,4-7H2,1-3H3,(H,31,36)(H,32,34)
• InChIKey: SAIAPBDIYZDYRZ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 98.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile?

The IUPAC name of 4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile (CID 137133833) is 4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile.

What is the SMILES notation for 4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile?

The canonical SMILES for 4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile is CC(C)(C)NC(c1ccc(Nc2nn(C(CCC#N)C3CC3)c3cc[nH]c(=O)c23)cc1Cl)C(F)(F)F.

What is the InChIKey of 4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile?

The InChIKey is SAIAPBDIYZDYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N6O/c1-24(2,3)33-21(25(27,28)29)16-9-8-15(13-17(16)26)32-22-20-19(10-12-31-23(20)36)35(34-22)18(5-4-11-30)14-6-7-14/h8-10,12-14,18,21,33H,4-7H2,1-3H3,(H,31,36)(H,32,34).

What are the key properties of 4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile?

4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile has a molecular weight of 520.99 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-4-cyclopropylbutanenitrile is sourced from PubChem (CID 137133833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).