N-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

C24H27ClFN5OS — CID 155277694

IUPACN-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)NCCc2cc(F)c(N3C[C@H]4CC[C@@H](C3)N4)c(Cl)c2)sc2nc(C)ccc12
InChIInChI=1S/C24H27ClFN5OS/c1-13-3-6-17-20(27-2)22(33-24(17)29-13)23(32)28-8-7-14-9-18(25)21(19(26)10-14)31-11-15-4-5-16(12-31)30-15/h3,6,9-10,15-16,27,30H,4-5,7-8,11-12H2,1-2H3,(H,28,32)/t15-,16+
InChIKeyJGOWSAYDARJMTD-IYBDPMFKSA-N
MW488.03 g/mol
LogP4.35
Rot. Bonds6

About N-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

N-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155277694) has the molecular formula C24H27ClFN5OS and a molecular weight of 488.03 g/mol. Its IUPAC name is N-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID155277694
Molecular FormulaC24H27ClFN5OS
Molecular Weight488.03 g/mol
Exact Mass487.16
IUPAC NameN-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)NCCc2cc(F)c(N3C[C@H]4CC[C@@H](C3)N4)c(Cl)c2)sc2nc(C)ccc12
InChIInChI=1S/C24H27ClFN5OS/c1-13-3-6-17-20(27-2)22(33-24(17)29-13)23(32)28-8-7-14-9-18(25)21(19(26)10-14)31-11-15-4-5-16(12-31)30-15/h3,6,9-10,15-16,27,30H,4-5,7-8,11-12H2,1-2H3,(H,28,32)/t15-,16+
InChIKeyJGOWSAYDARJMTD-IYBDPMFKSA-N
XLogP4.35
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]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-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 155277694) is N-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is CNc1c(C(=O)NCCc2cc(F)c(N3C[C@H]4CC[C@@H](C3)N4)c(Cl)c2)sc2nc(C)ccc12.
What is the InChIKey of N-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is JGOWSAYDARJMTD-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H27ClFN5OS/c1-13-3-6-17-20(27-2)22(33-24(17)29-13)23(32)28-8-7-14-9-18(25)21(19(26)10-14)31-11-15-4-5-16(12-31)30-15/h3,6,9-10,15-16,27,30H,4-5,7-8,11-12H2,1-2H3,(H,28,32)/t15-,16+.
What are the key properties of N-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
N-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 488.03 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluorophenyl]ethyl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155277694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).