3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C23H25F2N5OS — CID 146879252

IUPAC3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)c(F)c3)sc2n1
InChIInChI=1S/C23H25F2N5OS/c1-12-2-5-16-19(26)21(32-23(16)28-12)22(31)27-7-6-13-8-17(24)20(18(25)9-13)30-10-14-3-4-15(11-30)29-14/h2,5,8-9,14-15,29H,3-4,6-7,10-11,26H2,1H3,(H,27,31)
InChIKeySRMNZXZYWMZEEH-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.38
Rot. Bonds5

About 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 146879252) has the molecular formula C23H25F2N5OS and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID146879252
Molecular FormulaC23H25F2N5OS
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)c(F)c3)sc2n1
InChIInChI=1S/C23H25F2N5OS/c1-12-2-5-16-19(26)21(32-23(16)28-12)22(31)27-7-6-13-8-17(24)20(18(25)9-13)30-10-14-3-4-15(11-30)29-14/h2,5,8-9,14-15,29H,3-4,6-7,10-11,26H2,1H3,(H,27,31)
InChIKeySRMNZXZYWMZEEH-UHFFFAOYSA-N
XLogP3.38
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 146879252) is 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)c(F)c3)sc2n1.
What is the InChIKey of 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is SRMNZXZYWMZEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5OS/c1-12-2-5-16-19(26)21(32-23(16)28-12)22(31)27-7-6-13-8-17(24)20(18(25)9-13)30-10-14-3-4-15(11-30)29-14/h2,5,8-9,14-15,29H,3-4,6-7,10-11,26H2,1H3,(H,27,31).
What are the key properties of 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,5-difluorophenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 146879252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).