N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide

C37H33FN6O2 — CID 145247393

IUPACN-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide
SMILESCC(C)=C/C(=C\C(=C/N)c1cnc2[nH]c(C)c(-c3cc4c(-c5cc(O)cc(F)c5)cncc4[nH]3)c2c1)NC(=O)Cc1ccccc1
InChIInChI=1S/C37H33FN6O2/c1-21(2)9-28(43-35(46)10-23-7-5-4-6-8-23)12-25(17-39)26-14-31-36(22(3)42-37(31)41-18-26)33-16-30-32(19-40-20-34(30)44-33)24-11-27(38)15-29(45)13-24/h4-9,11-20,44-45H,10,39H2,1-3H3,(H,41,42)(H,43,46)/b25-17+,28-12+
InChIKeyCLNOMSSPPSXJAM-IKLOAITGSA-N
MW612.71 g/mol
LogP7.43
Rot. Bonds8

About N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide

N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide (PubChem CID 145247393) has the molecular formula C37H33FN6O2 and a molecular weight of 612.71 g/mol. Its IUPAC name is N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide
PubChem CID145247393
Molecular FormulaC37H33FN6O2
Molecular Weight612.71 g/mol
Exact Mass612.26
IUPAC NameN-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide
SMILESCC(C)=C/C(=C\C(=C/N)c1cnc2[nH]c(C)c(-c3cc4c(-c5cc(O)cc(F)c5)cncc4[nH]3)c2c1)NC(=O)Cc1ccccc1
InChIInChI=1S/C37H33FN6O2/c1-21(2)9-28(43-35(46)10-23-7-5-4-6-8-23)12-25(17-39)26-14-31-36(22(3)42-37(31)41-18-26)33-16-30-32(19-40-20-34(30)44-33)24-11-27(38)15-29(45)13-24/h4-9,11-20,44-45H,10,39H2,1-3H3,(H,41,42)(H,43,46)/b25-17+,28-12+
InChIKeyCLNOMSSPPSXJAM-IKLOAITGSA-N
XLogP7.43
TPSA132.71 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 57.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide?
The IUPAC name of N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide (CID 145247393) is N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide?
The canonical SMILES for N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide is CC(C)=C/C(=C\C(=C/N)c1cnc2[nH]c(C)c(-c3cc4c(-c5cc(O)cc(F)c5)cncc4[nH]3)c2c1)NC(=O)Cc1ccccc1.
What is the InChIKey of N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide?
The InChIKey is CLNOMSSPPSXJAM-IKLOAITGSA-N. The full InChI is InChI=1S/C37H33FN6O2/c1-21(2)9-28(43-35(46)10-23-7-5-4-6-8-23)12-25(17-39)26-14-31-36(22(3)42-37(31)41-18-26)33-16-30-32(19-40-20-34(30)44-33)24-11-27(38)15-29(45)13-24/h4-9,11-20,44-45H,10,39H2,1-3H3,(H,41,42)(H,43,46)/b25-17+,28-12+.
What are the key properties of N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide?
N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide has a molecular weight of 612.71 g/mol, XLogP of 7.43, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-1-amino-2-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methylhepta-1,3,5-trien-4-yl]-2-phenylacetamide is sourced from PubChem (CID 145247393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).