N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide

C24H27F2N5O — CID 146349663

IUPACN-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCn1ccc2cc(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)cnc21
InChIInChI=1S/C24H27F2N5O/c1-2-30-8-6-16-9-17(12-28-23(16)30)24(32)27-7-5-15-10-21(26)22(11-20(15)25)31-13-18-3-4-19(14-31)29-18/h6,8-12,18-19,29H,2-5,7,13-14H2,1H3,(H,27,32)
InChIKeySOPKXCKZOMAKJM-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.25
Rot. Bonds6

About N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide

N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 146349663) has the molecular formula C24H27F2N5O and a molecular weight of 439.51 g/mol. Its IUPAC name is N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID146349663
Molecular FormulaC24H27F2N5O
Molecular Weight439.51 g/mol
Exact Mass439.22
IUPAC NameN-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCn1ccc2cc(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)cnc21
InChIInChI=1S/C24H27F2N5O/c1-2-30-8-6-16-9-17(12-28-23(16)30)24(32)27-7-5-15-10-21(26)22(11-20(15)25)31-13-18-3-4-19(14-31)29-18/h6,8-12,18-19,29H,2-5,7,13-14H2,1H3,(H,27,32)
InChIKeySOPKXCKZOMAKJM-UHFFFAOYSA-N
XLogP3.25
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-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)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide (CID 146349663) is N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide is CCn1ccc2cc(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)cnc21.
What is the InChIKey of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is SOPKXCKZOMAKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O/c1-2-30-8-6-16-9-17(12-28-23(16)30)24(32)27-7-5-15-10-21(26)22(11-20(15)25)31-13-18-3-4-19(14-31)29-18/h6,8-12,18-19,29H,2-5,7,13-14H2,1H3,(H,27,32).
What are the key properties of N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide?
N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 439.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5-difluorophenyl]ethyl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 146349663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).