N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide

C42H39FN8O4 — CID 169175233

IUPACN-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(N5CCCC5=O)CC4)c3F)nc2n1-c1ccc(CNC(=O)Cc2ccc(C=O)c(O)c2)cc1
InChIInChI=1S/C42H39FN8O4/c43-39-31(4-1-6-35(39)49-20-16-29(17-21-49)50-19-3-7-38(50)55)33-14-15-34-42(47-33)51(41(48-34)32-5-2-18-45-40(32)44)30-12-9-26(10-13-30)24-46-37(54)23-27-8-11-28(25-52)36(53)22-27/h1-2,4-6,8-15,18,22,25,29,53H,3,7,16-17,19-21,23-24H2,(H2,44,45)(H,46,54)
InChIKeyPWLJNGLVHIWLPQ-UHFFFAOYSA-N
MW738.82 g/mol
LogP5.84
Rot. Bonds10

About N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide

N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide (PubChem CID 169175233) has the molecular formula C42H39FN8O4 and a molecular weight of 738.82 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide
PubChem CID169175233
Molecular FormulaC42H39FN8O4
Molecular Weight738.82 g/mol
Exact Mass738.31
IUPAC NameN-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(N5CCCC5=O)CC4)c3F)nc2n1-c1ccc(CNC(=O)Cc2ccc(C=O)c(O)c2)cc1
InChIInChI=1S/C42H39FN8O4/c43-39-31(4-1-6-35(39)49-20-16-29(17-21-49)50-19-3-7-38(50)55)33-14-15-34-42(47-33)51(41(48-34)32-5-2-18-45-40(32)44)30-12-9-26(10-13-30)24-46-37(54)23-27-8-11-28(25-52)36(53)22-27/h1-2,4-6,8-15,18,22,25,29,53H,3,7,16-17,19-21,23-24H2,(H2,44,45)(H,46,54)
InChIKeyPWLJNGLVHIWLPQ-UHFFFAOYSA-N
XLogP5.84
TPSA159.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.82
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide?
The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide (CID 169175233) is N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide?
The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide is Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCC(N5CCCC5=O)CC4)c3F)nc2n1-c1ccc(CNC(=O)Cc2ccc(C=O)c(O)c2)cc1.
What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide?
The InChIKey is PWLJNGLVHIWLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39FN8O4/c43-39-31(4-1-6-35(39)49-20-16-29(17-21-49)50-19-3-7-38(50)55)33-14-15-34-42(47-33)51(41(48-34)32-5-2-18-45-40(32)44)30-12-9-26(10-13-30)24-46-37(54)23-27-8-11-28(25-52)36(53)22-27/h1-2,4-6,8-15,18,22,25,29,53H,3,7,16-17,19-21,23-24H2,(H2,44,45)(H,46,54).
What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide?
N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide has a molecular weight of 738.82 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-amino-3-pyridinyl)-5-[2-fluoro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-(4-formyl-3-hydroxyphenyl)acetamide is sourced from PubChem (CID 169175233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).