1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane

C39H48F6N8O — CID 144627393

IUPAC1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane
SMILESCC.Cc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCCC4=O)cn3)cc12
InChIInChI=1S/C37H42F6N8O.C2H6/c1-22-30-14-26(32(46-33(30)51(47-22)35(2,3)4)48(18-23-7-8-23)19-24-9-10-24)21-49(34-44-16-29(17-45-34)50-11-5-6-31(50)52)20-25-12-27(36(38,39)40)15-28(13-25)37(41,42)43;1-2/h12-17,23-24H,5-11,18-21H2,1-4H3;1-2H3
InChIKeyAPACZZLTIHKTCT-UHFFFAOYSA-N
MW758.86 g/mol
LogP9.31
Rot. Bonds11

About 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane

1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane (PubChem CID 144627393) has the molecular formula C39H48F6N8O and a molecular weight of 758.86 g/mol. Its IUPAC name is 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane.

Molecular Properties

Compound Name1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane
PubChem CID144627393
Molecular FormulaC39H48F6N8O
Molecular Weight758.86 g/mol
Exact Mass758.39
IUPAC Name1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane
SMILESCC.Cc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCCC4=O)cn3)cc12
InChIInChI=1S/C37H42F6N8O.C2H6/c1-22-30-14-26(32(46-33(30)51(47-22)35(2,3)4)48(18-23-7-8-23)19-24-9-10-24)21-49(34-44-16-29(17-45-34)50-11-5-6-31(50)52)20-25-12-27(36(38,39)40)15-28(13-25)37(41,42)43;1-2/h12-17,23-24H,5-11,18-21H2,1-4H3;1-2H3
InChIKeyAPACZZLTIHKTCT-UHFFFAOYSA-N
XLogP9.31
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.86
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane 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

4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
CID 127053611
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
Methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}(2,2,2-trifluoroethyl)carbamate
CID 56593553
Methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}(2,2-difluoroethyl)carbamate
CID 56646457
1-[2-[4-[3-(Quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethyl]pyrrolidin-2-one
CID 59341929
1-[4-[3-[4-Amino-5-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 130363065
CID 132209959
CID 132209959
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241387
N-[6-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
CID 90241919
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241973
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90248127
N-(6-(1-(2,2-difluoroethyl)-2-ethyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118545288

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane?
The IUPAC name of 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane (CID 144627393) is 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane.
What is the SMILES notation for 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane?
The canonical SMILES for 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane is CC.Cc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCCC4=O)cn3)cc12.
What is the InChIKey of 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane?
The InChIKey is APACZZLTIHKTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F6N8O.C2H6/c1-22-30-14-26(32(46-33(30)51(47-22)35(2,3)4)48(18-23-7-8-23)19-24-9-10-24)21-49(34-44-16-29(17-45-34)50-11-5-6-31(50)52)20-25-12-27(36(38,39)40)15-28(13-25)37(41,42)43;1-2/h12-17,23-24H,5-11,18-21H2,1-4H3;1-2H3.
What are the key properties of 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane?
1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane has a molecular weight of 758.86 g/mol, XLogP of 9.31, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]pyrrolidin-2-one;ethane is sourced from PubChem (CID 144627393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).