N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

C30H37F3N6OS — CID 168959209

IUPACN-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)c(C3CCN(CC(F)(F)F)C3)c2)sc2nc(C)ccc12
InChIInChI=1S/C30H37F3N6OS/c1-18-3-7-23-26(34-2)27(41-29(23)36-18)28(40)35-11-9-19-4-8-25(39-15-21-5-6-22(16-39)37-21)24(13-19)20-10-12-38(14-20)17-30(31,32)33/h3-4,7-8,13,20-22,34,37H,5-6,9-12,14-17H2,1-2H3,(H,35,40)
InChIKeyDBLNECMLRYSQCY-UHFFFAOYSA-N
MW586.73 g/mol
LogP4.91
Rot. Bonds8

About N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 168959209) has the molecular formula C30H37F3N6OS and a molecular weight of 586.73 g/mol. Its IUPAC name is N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID168959209
Molecular FormulaC30H37F3N6OS
Molecular Weight586.73 g/mol
Exact Mass586.27
IUPAC NameN-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)c(C3CCN(CC(F)(F)F)C3)c2)sc2nc(C)ccc12
InChIInChI=1S/C30H37F3N6OS/c1-18-3-7-23-26(34-2)27(41-29(23)36-18)28(40)35-11-9-19-4-8-25(39-15-21-5-6-22(16-39)37-21)24(13-19)20-10-12-38(14-20)17-30(31,32)33/h3-4,7-8,13,20-22,34,37H,5-6,9-12,14-17H2,1-2H3,(H,35,40)
InChIKeyDBLNECMLRYSQCY-UHFFFAOYSA-N
XLogP4.91
TPSA72.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide with MolForge

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Related Compounds

6-Phenyl-2-(pyrrolidine-1-carbonyl)thieno(2,3-b)pyridin-3-amine
CID 3726387
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CID 2816682
3-Amino-N,N-diethyl-6-PH-4-(trifluoromethyl)thieno(2,3-B)pyridine-2-carboxamide
CID 1157648
3-amino-4,6-dimethyl-N-(1-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 2793404
3-Amino-4,6-dimethyl-N-(4-(trifluoromethyl)benzyl)thieno[2,3-b]pyridine-2-carboxamide 2,2,2-trifluoroacetate
CID 16757564
7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 139578253
7-amino-N-[(2R)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 139578264
7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;hydrochloride
CID 145955564
(S)-3-Amino-4,6-dimethyl-N-(1-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide 2,2,2-trifluoroacetate
CID 690842
(3-amino-6-methylthieno[2,3-b]quinolin-2-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
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(3-Amino-6-isopropyl-thieno[2,3-b]quinolin-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)-methanone
CID 1442685
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CID 1442723

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 168959209) is N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is CNc1c(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)c(C3CCN(CC(F)(F)F)C3)c2)sc2nc(C)ccc12.
What is the InChIKey of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is DBLNECMLRYSQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6OS/c1-18-3-7-23-26(34-2)27(41-29(23)36-18)28(40)35-11-9-19-4-8-25(39-15-21-5-6-22(16-39)37-21)24(13-19)20-10-12-38(14-20)17-30(31,32)33/h3-4,7-8,13,20-22,34,37H,5-6,9-12,14-17H2,1-2H3,(H,35,40).
What are the key properties of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 586.73 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 168959209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).