N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide

C44H55FN10O4 — CID 176561936

IUPACN-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)N1CCCC(c2ccc(C(=O)N3CCC(F)(CN4CCC(n5ccc6cc(NC(=O)CCNC=O)cnc65)CC4)CC3)cc2)C1
InChIInChI=1S/C44H55FN10O4/c45-44(28-52-19-13-35(14-20-52)55-21-12-32-24-34(26-50-42(32)55)51-40(58)11-17-49-29-56)15-22-53(23-16-44)43(59)31-9-7-30(8-10-31)33-4-3-18-54(27-33)38(41(47)48)25-37(46)36-5-1-2-6-39(36)57/h1-2,5-10,12,21,24-26,29,33,35,57H,3-4,11,13-20,22-23,27-28,46-48H2,(H,49,56)(H,51,58)/b37-25-
InChIKeyHQBBASSWXJMADV-QEOQBAOWSA-N
MW806.99 g/mol
LogP4.36
Rot. Bonds13

About N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide

N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide (PubChem CID 176561936) has the molecular formula C44H55FN10O4 and a molecular weight of 806.99 g/mol. Its IUPAC name is N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide.

Molecular Properties

Compound NameN-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide
PubChem CID176561936
Molecular FormulaC44H55FN10O4
Molecular Weight806.99 g/mol
Exact Mass806.44
IUPAC NameN-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)N1CCCC(c2ccc(C(=O)N3CCC(F)(CN4CCC(n5ccc6cc(NC(=O)CCNC=O)cnc65)CC4)CC3)cc2)C1
InChIInChI=1S/C44H55FN10O4/c45-44(28-52-19-13-35(14-20-52)55-21-12-32-24-34(26-50-42(32)55)51-40(58)11-17-49-29-56)15-22-53(23-16-44)43(59)31-9-7-30(8-10-31)33-4-3-18-54(27-33)38(41(47)48)25-37(46)36-5-1-2-6-39(36)57/h1-2,5-10,12,21,24-26,29,33,35,57H,3-4,11,13-20,22-23,27-28,46-48H2,(H,49,56)(H,51,58)/b37-25-
InChIKeyHQBBASSWXJMADV-QEOQBAOWSA-N
XLogP4.36
TPSA201.10 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.99
LogP ≤ 54.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide?
The IUPAC name of N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide (CID 176561936) is N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide.
What is the SMILES notation for N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide?
The canonical SMILES for N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide is NC(N)=C(/C=C(\N)c1ccccc1O)N1CCCC(c2ccc(C(=O)N3CCC(F)(CN4CCC(n5ccc6cc(NC(=O)CCNC=O)cnc65)CC4)CC3)cc2)C1.
What is the InChIKey of N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide?
The InChIKey is HQBBASSWXJMADV-QEOQBAOWSA-N. The full InChI is InChI=1S/C44H55FN10O4/c45-44(28-52-19-13-35(14-20-52)55-21-12-32-24-34(26-50-42(32)55)51-40(58)11-17-49-29-56)15-22-53(23-16-44)43(59)31-9-7-30(8-10-31)33-4-3-18-54(27-33)38(41(47)48)25-37(46)36-5-1-2-6-39(36)57/h1-2,5-10,12,21,24-26,29,33,35,57H,3-4,11,13-20,22-23,27-28,46-48H2,(H,49,56)(H,51,58)/b37-25-.
What are the key properties of N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide?
N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide has a molecular weight of 806.99 g/mol, XLogP of 4.36, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[[4-fluoro-1-[4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide is sourced from PubChem (CID 176561936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).