N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide

C43H39F2N9O2 — CID 137395984

IUPACN-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc(CC(C)(C)C(=O)Nc2ncccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)ccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1
InChIInChI=1S/C43H39F2N9O2/c1-42(2,3)40(55)54-39-31(25-8-11-29(33(44)18-25)27-17-26-14-16-48-37(26)51-21-27)13-10-28(52-39)20-43(4,5)41(56)53-38-30(7-6-15-47-38)24-9-12-32(34(45)19-24)35-22-50-36(46)23-49-35/h6-19,21-23H,20H2,1-5H3,(H2,46,50)(H,48,51)(H,47,53,56)(H,52,54,55)
InChIKeyIIXWWVMBKMZODQ-UHFFFAOYSA-N
MW751.84 g/mol
LogP8.86
Rot. Bonds9

About N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide

N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 137395984) has the molecular formula C43H39F2N9O2 and a molecular weight of 751.84 g/mol. Its IUPAC name is N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide
PubChem CID137395984
Molecular FormulaC43H39F2N9O2
Molecular Weight751.84 g/mol
Exact Mass751.32
IUPAC NameN-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc(CC(C)(C)C(=O)Nc2ncccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)ccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1
InChIInChI=1S/C43H39F2N9O2/c1-42(2,3)40(55)54-39-31(25-8-11-29(33(44)18-25)27-17-26-14-16-48-37(26)51-21-27)13-10-28(52-39)20-43(4,5)41(56)53-38-30(7-6-15-47-38)24-9-12-32(34(45)19-24)35-22-50-36(46)23-49-35/h6-19,21-23H,20H2,1-5H3,(H2,46,50)(H,48,51)(H,47,53,56)(H,52,54,55)
InChIKeyIIXWWVMBKMZODQ-UHFFFAOYSA-N
XLogP8.86
TPSA164.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.84
LogP ≤ 58.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide (CID 137395984) is N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nc(CC(C)(C)C(=O)Nc2ncccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)ccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1.
What is the InChIKey of N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is IIXWWVMBKMZODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F2N9O2/c1-42(2,3)40(55)54-39-31(25-8-11-29(33(44)18-25)27-17-26-14-16-48-37(26)51-21-27)13-10-28(52-39)20-43(4,5)41(56)53-38-30(7-6-15-47-38)24-9-12-32(34(45)19-24)35-22-50-36(46)23-49-35/h6-19,21-23H,20H2,1-5H3,(H2,46,50)(H,48,51)(H,47,53,56)(H,52,54,55).
What are the key properties of N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide?
N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 751.84 g/mol, XLogP of 8.86, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-pyridinyl]-3-[6-(2,2-dimethylpropanoylamino)-5-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 137395984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).