3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C32H33F3N8O4 — CID 175913560

IUPAC3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2ncnc3[nH]c4cc(N5CCNCC5)ccc4c23)ccc1[C@@H](C)NC(=O)c1nc(C2(C)CC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32N8O2.C2HF3O2/c1-17-14-19(4-6-21(17)18(2)34-27(39)28-36-29(37-40-28)30(3)8-9-30)25-24-22-7-5-20(38-12-10-31-11-13-38)15-23(22)35-26(24)33-16-32-25;3-2(4,5)1(6)7/h4-7,14-16,18,31H,8-13H2,1-3H3,(H,34,39)(H,32,33,35);(H,6,7)/t18-;/m1./s1
InChIKeyPDGNVDWANRHZPK-GMUIIQOCSA-N
MW650.66 g/mol
LogP5.05
Rot. Bonds6

About 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid

3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175913560) has the molecular formula C32H33F3N8O4 and a molecular weight of 650.66 g/mol. Its IUPAC name is 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175913560
Molecular FormulaC32H33F3N8O4
Molecular Weight650.66 g/mol
Exact Mass650.26
IUPAC Name3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2ncnc3[nH]c4cc(N5CCNCC5)ccc4c23)ccc1[C@@H](C)NC(=O)c1nc(C2(C)CC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32N8O2.C2HF3O2/c1-17-14-19(4-6-21(17)18(2)34-27(39)28-36-29(37-40-28)30(3)8-9-30)25-24-22-7-5-20(38-12-10-31-11-13-38)15-23(22)35-26(24)33-16-32-25;3-2(4,5)1(6)7/h4-7,14-16,18,31H,8-13H2,1-3H3,(H,34,39)(H,32,33,35);(H,6,7)/t18-;/m1./s1
InChIKeyPDGNVDWANRHZPK-GMUIIQOCSA-N
XLogP5.05
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.66
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 170040307
3-tert-butyl-N-[(1R)-1-[2-methyl-4-[8-(4-piperazin-1-ylphenyl)-7H-purin-6-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 166521838
N-[(1R)-1-[4-[6-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carboxamide
CID 166521969
4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 174050423
N-[(1R)-1-[4-[6-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
CID 166522087
N-[(1R)-1-[4-[6-[6-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide
CID 168770957
N-[(1R)-1-[4-[6-[5-[2-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methylamino]ethylamino]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxamide
CID 166821032
3-tert-butyl-N-[(1R)-1-[4-[8-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylphenyl]-7H-purin-6-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 166522010
3-tert-butyl-N-[1-[4-[6-[5-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-3-fluoroazetidin-3-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 166821115
3-tert-butyl-N-[(1R)-1-[4-[6-[5-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 166521964
3-tert-butyl-N-[[4-[7-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-2,5-dihydropyrrol-3-yl]-9H-pyrimido[4,5-b]indol-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 170007653
3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[4-[2-[4-(2,4-dioxopyrimidin-1-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 176548935

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 175913560) is 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(-c2ncnc3[nH]c4cc(N5CCNCC5)ccc4c23)ccc1[C@@H](C)NC(=O)c1nc(C2(C)CC2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PDGNVDWANRHZPK-GMUIIQOCSA-N. The full InChI is InChI=1S/C30H32N8O2.C2HF3O2/c1-17-14-19(4-6-21(17)18(2)34-27(39)28-36-29(37-40-28)30(3)8-9-30)25-24-22-7-5-20(38-12-10-31-11-13-38)15-23(22)35-26(24)33-16-32-25;3-2(4,5)1(6)7/h4-7,14-16,18,31H,8-13H2,1-3H3,(H,34,39)(H,32,33,35);(H,6,7)/t18-;/m1./s1.
What are the key properties of 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 650.66 g/mol, XLogP of 5.05, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-(7-piperazin-1-yl-9H-pyrimido[4,5-b]indol-4-yl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175913560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).