2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide

C26H26F3N5O3 — CID 44581498

IUPAC2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N(C)CC(N)=O)CC4)cc2)CC3)cc1
InChIInChI=1S/C26H26F3N5O3/c1-32(15-21(30)35)25(12-13-25)16-3-5-17(6-4-16)33-14-11-20-22(24(33)36)34(31-23(20)26(27,28)29)18-7-9-19(37-2)10-8-18/h3-10H,11-15H2,1-2H3,(H2,30,35)
InChIKeySUUYGVZDOSDXKF-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.51
Rot. Bonds7

About 2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide

2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide (PubChem CID 44581498) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide.

Molecular Properties

Compound Name2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide
PubChem CID44581498
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Name2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N(C)CC(N)=O)CC4)cc2)CC3)cc1
InChIInChI=1S/C26H26F3N5O3/c1-32(15-21(30)35)25(12-13-25)16-3-5-17(6-4-16)33-14-11-20-22(24(33)36)34(31-23(20)26(27,28)29)18-7-9-19(37-2)10-8-18/h3-10H,11-15H2,1-2H3,(H2,30,35)
InChIKeySUUYGVZDOSDXKF-UHFFFAOYSA-N
XLogP3.51
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide?
The IUPAC name of 2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide (CID 44581498) is 2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide.
What is the SMILES notation for 2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide?
The canonical SMILES for 2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N(C)CC(N)=O)CC4)cc2)CC3)cc1.
What is the InChIKey of 2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide?
The InChIKey is SUUYGVZDOSDXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-32(15-21(30)35)25(12-13-25)16-3-5-17(6-4-16)33-14-11-20-22(24(33)36)34(31-23(20)26(27,28)29)18-7-9-19(37-2)10-8-18/h3-10H,11-15H2,1-2H3,(H2,30,35).
What are the key properties of 2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide?
2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide has a molecular weight of 513.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-methylamino]acetamide is sourced from PubChem (CID 44581498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).