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

C52H61F3N12O4 — CID 158604500

IUPAC(4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1nc(-c2ccc(N3CCN(CC(F)(F)F)CC3)cc2)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1.C[C@@H](Oc1nc(-c2ccc(N3CCNCC3)cc2)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1
InChIInChI=1S/C27H31F3N6O2.C25H30N6O2/c1-17(19-12-24(37)31-14-19)38-26-25-23(32-16-36(25)21-6-7-21)13-22(33-26)18-2-4-20(5-3-18)35-10-8-34(9-11-35)15-27(28,29)30;1-16(18-12-23(32)27-14-18)33-25-24-22(28-15-31(24)20-6-7-20)13-21(29-25)17-2-4-19(5-3-17)30-10-8-26-9-11-30/h2-5,13,16-17,19,21H,6-12,14-15H2,1H3,(H,31,37);2-5,13,15-16,18,20,26H,6-12,14H2,1H3,(H,27,32)/t17-,19-;16-,18-/m11/s1
InChIKeyHWAVIIPSONASHO-NPAXESCISA-N
MW975.13 g/mol
LogP6.77
Rot. Bonds13

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

(4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 158604500) has the molecular formula C52H61F3N12O4 and a molecular weight of 975.13 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID158604500
Molecular FormulaC52H61F3N12O4
Molecular Weight975.13 g/mol
Exact Mass974.49
IUPAC Name(4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1nc(-c2ccc(N3CCN(CC(F)(F)F)CC3)cc2)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1.C[C@@H](Oc1nc(-c2ccc(N3CCNCC3)cc2)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1
InChIInChI=1S/C27H31F3N6O2.C25H30N6O2/c1-17(19-12-24(37)31-14-19)38-26-25-23(32-16-36(25)21-6-7-21)13-22(33-26)18-2-4-20(5-3-18)35-10-8-34(9-11-35)15-27(28,29)30;1-16(18-12-23(32)27-14-18)33-25-24-22(28-15-31(24)20-6-7-20)13-21(29-25)17-2-4-19(5-3-17)30-10-8-26-9-11-30/h2-5,13,16-17,19,21H,6-12,14-15H2,1H3,(H,31,37);2-5,13,15-16,18,20,26H,6-12,14H2,1H3,(H,27,32)/t17-,19-;16-,18-/m11/s1
InChIKeyHWAVIIPSONASHO-NPAXESCISA-N
XLogP6.77
TPSA159.83 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.13
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze (4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one with MolForge

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Related Compounds

(4R)-4-[(1R)-1-[6-(4-fluoro-3-methoxyphenyl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 117842664
4-[(1R)-1-[6-(4-fluoro-3-methoxyphenyl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 117842665
(R)-4-((R)-1-((3-cyclopropyl-6-(4-(difluoromethoxy)-3-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl)oxy)ethyl)pyrrolidin-2-one
CID 117842685
4-[(1R)-1-[3-cyclopropyl-6-[4-(difluoromethoxy)-3-methoxyphenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 117842686
tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 117842690
tert-butyl 4-[5-[3-cyclopropyl-4-[(1R)-1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 117842691
tert-butyl 4-(4-(3-(difluoromethyl)-4-((R)-1-((R)-5-oxopyrrolidin-3-yl)ethoxy)-3H-imidazo[4,5-c]pyridin-6-yl)phenyl)piperazine-1-carboxylate
CID 117842845
tert-butyl 4-[4-[3-(difluoromethyl)-4-[(1R)-1-(5-oxopyrrolidin-3-yl)ethoxy]imidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate
CID 117842846
(4R)-4-[(1R)-1-[3-cyclopropyl-6-[5-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 117842903
4-[(1R)-1-[3-cyclopropyl-6-[5-fluoro-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 117842904
(4R)-4-[(1R)-1-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 117842927
4-[(1R)-1-[6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 117842928

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one (CID 158604500) is (4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1nc(-c2ccc(N3CCN(CC(F)(F)F)CC3)cc2)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1.C[C@@H](Oc1nc(-c2ccc(N3CCNCC3)cc2)cc2ncn(C3CC3)c12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is HWAVIIPSONASHO-NPAXESCISA-N. The full InChI is InChI=1S/C27H31F3N6O2.C25H30N6O2/c1-17(19-12-24(37)31-14-19)38-26-25-23(32-16-36(25)21-6-7-21)13-22(33-26)18-2-4-20(5-3-18)35-10-8-34(9-11-35)15-27(28,29)30;1-16(18-12-23(32)27-14-18)33-25-24-22(28-15-31(24)20-6-7-20)13-21(29-25)17-2-4-19(5-3-17)30-10-8-26-9-11-30/h2-5,13,16-17,19,21H,6-12,14-15H2,1H3,(H,31,37);2-5,13,15-16,18,20,26H,6-12,14H2,1H3,(H,27,32)/t17-,19-;16-,18-/m11/s1.
What are the key properties of (4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 975.13 g/mol, XLogP of 6.77, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[3-cyclopropyl-6-(4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-cyclopropyl-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 158604500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).