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

C24H26ClF3N6O — CID 137281739

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

(3S)-3-[3-[4-[(1R)-1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile (PubChem CID 137281739) has the molecular formula C24H26ClF3N6O and a molecular weight of 506.96 g/mol. Its IUPAC name is (3S)-3-[3-[4-[(1R)-1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile.

Molecular Properties

• Compound Name: (3S)-3-[3-[4-[(1R)-1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
• PubChem CID: 137281739
• Molecular Formula: C24H26ClF3N6O
• Molecular Weight: 506.96 g/mol
• Exact Mass: 506.18
• IUPAC Name: (3S)-3-[3-[4-[(1R)-1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
• SMILES: CC(C)(C)N[C@H](c1ccc(Nc2nn([C@@H](CC#N)C3CC3)c3cc[nH]c(=O)c23)cc1Cl)C(F)(F)F
• InChI: InChI=1S/C24H26ClF3N6O/c1-23(2,3)32-20(24(26,27)28)15-7-6-14(12-16(15)25)31-21-19-18(9-11-30-22(19)35)34(33-21)17(8-10-29)13-4-5-13/h6-7,9,11-13,17,20,32H,4-5,8H2,1-3H3,(H,30,35)(H,31,33)/t17-,20+/m0/s1
• InChIKey: DLKIFOLPNAAMOY-FXAWDEMLSA-N
• XLogP: 5.98
• TPSA: 98.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.96
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-[4-[(1R)-1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile (CID 137281739) is (3S)-3-[3-[4-[(1R)-1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile.

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

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

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

The InChIKey is DLKIFOLPNAAMOY-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H26ClF3N6O/c1-23(2,3)32-20(24(26,27)28)15-7-6-14(12-16(15)25)31-21-19-18(9-11-30-22(19)35)34(33-21)17(8-10-29)13-4-5-13/h6-7,9,11-13,17,20,32H,4-5,8H2,1-3H3,(H,30,35)(H,31,33)/t17-,20+/m0/s1.

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

(3S)-3-[3-[4-[(1R)-1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile has a molecular weight of 506.96 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-[(1R)-1-(tert-butylamino)-2,2,2-trifluoroethyl]-3-chloroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile is sourced from PubChem (CID 137281739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).