N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide

C30H28F3N5O2 — CID 23646176

IUPACN-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)c1
InChIInChI=1S/C30H28F3N5O2/c1-19(39)34-22-8-6-9-24(17-22)38-27-26(28(35-38)30(31,32)33)15-16-37(29(27)40)23-13-11-20(12-14-23)25-10-5-4-7-21(25)18-36(2)3/h4-14,17H,15-16,18H2,1-3H3,(H,34,39)
InChIKeyLSNYUMCSNUIESQ-UHFFFAOYSA-N
MW547.58 g/mol
LogP5.78
Rot. Bonds6

About N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide

N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide (PubChem CID 23646176) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide
PubChem CID23646176
Molecular FormulaC30H28F3N5O2
Molecular Weight547.58 g/mol
Exact Mass547.22
IUPAC NameN-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)c1
InChIInChI=1S/C30H28F3N5O2/c1-19(39)34-22-8-6-9-24(17-22)38-27-26(28(35-38)30(31,32)33)15-16-37(29(27)40)23-13-11-20(12-14-23)25-10-5-4-7-21(25)18-36(2)3/h4-14,17H,15-16,18H2,1-3H3,(H,34,39)
InChIKeyLSNYUMCSNUIESQ-UHFFFAOYSA-N
XLogP5.78
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide (CID 23646176) is N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN(C)C)cc2)CC3)c1.
What is the InChIKey of N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide?
The InChIKey is LSNYUMCSNUIESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O2/c1-19(39)34-22-8-6-9-24(17-22)38-27-26(28(35-38)30(31,32)33)15-16-37(29(27)40)23-13-11-20(12-14-23)25-10-5-4-7-21(25)18-36(2)3/h4-14,17H,15-16,18H2,1-3H3,(H,34,39).
What are the key properties of N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide?
N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide has a molecular weight of 547.58 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]acetamide is sourced from PubChem (CID 23646176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).