(4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C28H33F3N6O5 — CID 162323720

IUPAC(4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cc3ncn(C4CC4)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N6O3.C2HF3O2/c1-16(18-12-24(33)28-14-18)35-26-25-21(29-15-32(25)19-4-5-19)13-20(30-26)17-3-6-22(23(11-17)34-2)31-9-7-27-8-10-31;3-2(4,5)1(6)7/h3,6,11,13,15-16,18-19,27H,4-5,7-10,12,14H2,1-2H3,(H,28,33);(H,6,7)/t16-,18-;/m1./s1
InChIKeyGANCFCPYIXDDTK-PHJLCXHGSA-N
MW590.60 g/mol
LogP3.39
Rot. Bonds7

About (4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

(4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 162323720) has the molecular formula C28H33F3N6O5 and a molecular weight of 590.60 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID162323720
Molecular FormulaC28H33F3N6O5
Molecular Weight590.60 g/mol
Exact Mass590.25
IUPAC Name(4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2cc3ncn(C4CC4)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N6O3.C2HF3O2/c1-16(18-12-24(33)28-14-18)35-26-25-21(29-15-32(25)19-4-5-19)13-20(30-26)17-3-6-22(23(11-17)34-2)31-9-7-27-8-10-31;3-2(4,5)1(6)7/h3,6,11,13,15-16,18-19,27H,4-5,7-10,12,14H2,1-2H3,(H,28,33);(H,6,7)/t16-,18-;/m1./s1
InChIKeyGANCFCPYIXDDTK-PHJLCXHGSA-N
XLogP3.39
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.60
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(4R)-3-[2-[[(1S)-1-(7-cyclopropyl-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 152297087
CID 153354197
CID 153354197
4-(5-(5-fluoro-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-8-{[(3R)-1-methylpiperidin-3-yl]methoxy}imidazo[1,5-a]pyrazin-6-yl)benzonitrile
CID 134822702
US9918990, Example 30
CID 145866514
tert-Butyl (2S,4R)-4-hydroxy-2-[({2-[4-({3-methyl-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}amino)carbonyl]pyrrolidine-1-carboxylate
CID 57597329
methyl (2S,4R)-4-hydroxy-1-[[6-[1-[[3-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]pyrrolidine-2-carboxylate
CID 59394724
(E)-N-(1-(cis-4-(isopropylcarbamoyl)cyclohexyl)-6-(2-(piperidin-1-yl)ethoxy)-1H-imidazo[4,5-c]pyridin-2(3H)-ylidene)-3-(trifluoromethoxy)benzamide
CID 66728797
(2S,4R)-4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 67520923
N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 69299723
Tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 76614139
[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl] N-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]carbamate
CID 117688253
[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl] N-[1-(2-hydroxyacetyl)piperidin-4-yl]carbamate
CID 117688328

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 162323720) is (4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is COc1cc(-c2cc3ncn(C4CC4)c3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is GANCFCPYIXDDTK-PHJLCXHGSA-N. The full InChI is InChI=1S/C26H32N6O3.C2HF3O2/c1-16(18-12-24(33)28-14-18)35-26-25-21(29-15-32(25)19-4-5-19)13-20(30-26)17-3-6-22(23(11-17)34-2)31-9-7-27-8-10-31;3-2(4,5)1(6)7/h3,6,11,13,15-16,18-19,27H,4-5,7-10,12,14H2,1-2H3,(H,28,33);(H,6,7)/t16-,18-;/m1./s1.
What are the key properties of (4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
(4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 590.60 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162323720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).