methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate

C25H25F3N6O3 — CID 137281873

About methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate

methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 137281873) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate
• PubChem CID: 137281873
• Molecular Formula: C25H25F3N6O3
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.19
• IUPAC Name: methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate
• SMILES: COC(=O)N1CCC[C@@]1(c1ccc(Nc2nn(C(CC#N)C3CC3)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
• InChI: InChI=1S/C25H25F3N6O3/c1-37-23(36)33-14-2-11-24(33,25(26,27)28)16-5-7-17(8-6-16)31-21-20-19(10-13-30-22(20)35)34(32-21)18(9-12-29)15-3-4-15/h5-8,10,13,15,18H,2-4,9,11,14H2,1H3,(H,30,35)(H,31,32)/t18?,24-/m1/s1
• InChIKey: RJYOQJNTICHANH-VCUSLETLSA-N
• XLogP: 4.95
• TPSA: 116.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate?

The IUPAC name of methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 137281873) is methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate is COC(=O)N1CCC[C@@]1(c1ccc(Nc2nn(C(CC#N)C3CC3)c3cc[nH]c(=O)c23)cc1)C(F)(F)F.

What is the InChIKey of methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate?

The InChIKey is RJYOQJNTICHANH-VCUSLETLSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-37-23(36)33-14-2-11-24(33,25(26,27)28)16-5-7-17(8-6-16)31-21-20-19(10-13-30-22(20)35)34(32-21)18(9-12-29)15-3-4-15/h5-8,10,13,15,18H,2-4,9,11,14H2,1H3,(H,30,35)(H,31,32)/t18?,24-/m1/s1.

What are the key properties of methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate?

methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 514.51 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 137281873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).