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

C29H37FN6OS — CID 168958587

IUPACN-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(4-fluoro-1-methylpyrrolidin-3-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)c(C3CN(C)CC3F)c2)sc2nc(C)ccc12
InChIInChI=1S/C29H37FN6OS/c1-17-4-8-21-26(31-2)27(38-29(21)33-17)28(37)32-11-10-18-5-9-25(36-13-19-6-7-20(14-36)34-19)22(12-18)23-15-35(3)16-24(23)30/h4-5,8-9,12,19-20,23-24,31,34H,6-7,10-11,13-16H2,1-3H3,(H,32,37)
InChIKeyFIYNQRLUFSNRNC-UHFFFAOYSA-N
MW536.72 g/mol
LogP3.93
Rot. Bonds7

About N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(4-fluoro-1-methylpyrrolidin-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-(4-fluoro-1-methylpyrrolidin-3-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 168958587) has the molecular formula C29H37FN6OS and a molecular weight of 536.72 g/mol. Its IUPAC name is N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(4-fluoro-1-methylpyrrolidin-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-(4-fluoro-1-methylpyrrolidin-3-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID168958587
Molecular FormulaC29H37FN6OS
Molecular Weight536.72 g/mol
Exact Mass536.27
IUPAC NameN-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(4-fluoro-1-methylpyrrolidin-3-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)c(C3CN(C)CC3F)c2)sc2nc(C)ccc12
InChIInChI=1S/C29H37FN6OS/c1-17-4-8-21-26(31-2)27(38-29(21)33-17)28(37)32-11-10-18-5-9-25(36-13-19-6-7-20(14-36)34-19)22(12-18)23-15-35(3)16-24(23)30/h4-5,8-9,12,19-20,23-24,31,34H,6-7,10-11,13-16H2,1-3H3,(H,32,37)
InChIKeyFIYNQRLUFSNRNC-UHFFFAOYSA-N
XLogP3.93
TPSA72.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(4-fluoro-1-methylpyrrolidin-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-(4-fluoro-1-methylpyrrolidin-3-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 168958587) is N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(4-fluoro-1-methylpyrrolidin-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-(4-fluoro-1-methylpyrrolidin-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-(4-fluoro-1-methylpyrrolidin-3-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is CNc1c(C(=O)NCCc2ccc(N3CC4CCC(C3)N4)c(C3CN(C)CC3F)c2)sc2nc(C)ccc12.
What is the InChIKey of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(4-fluoro-1-methylpyrrolidin-3-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is FIYNQRLUFSNRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6OS/c1-17-4-8-21-26(31-2)27(38-29(21)33-17)28(37)32-11-10-18-5-9-25(36-13-19-6-7-20(14-36)34-19)22(12-18)23-15-35(3)16-24(23)30/h4-5,8-9,12,19-20,23-24,31,34H,6-7,10-11,13-16H2,1-3H3,(H,32,37).
What are the key properties of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-(4-fluoro-1-methylpyrrolidin-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-(4-fluoro-1-methylpyrrolidin-3-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 536.72 g/mol, XLogP of 3.93, 7 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-(4-fluoro-1-methylpyrrolidin-3-yl)phenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 168958587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).