N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

C55H50N12O2 — CID 145254498

IUPACN-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESC=C(C)/C=C(C(/C)=C\C)\c1ccc2[nH]nc(-c3cc4c(-c5cocc5-c5cc(-c6cncc(NC(=O)CC(C)C)c6)nc6c(-c7cc8c(C(/C=C\C)=C/C)cncc8[nH]7)n[nH]c56)cncc4[nH]3)c2n1
InChIInChI=1S/C55H50N12O2/c1-9-12-32(11-3)39-23-57-25-48-36(39)18-47(61-48)54-55-51(65-67-54)38(20-45(63-55)33-17-34(22-56-21-33)59-50(68)16-30(6)7)41-27-69-28-42(41)40-24-58-26-49-37(40)19-46(60-49)53-52-44(64-66-53)14-13-43(62-52)35(15-29(4)5)31(8)10-2/h9-15,17-28,30,60-61H,4,16H2,1-3,5-8H3,(H,59,68)(H,64,66)(H,65,67)/b12-9-,31-10-,32-11+,35-15+
InChIKeyIIJSNDABJSNAFX-YRSPKKCASA-N
MW911.09 g/mol
LogP13.19
Rot. Bonds13

About N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 145254498) has the molecular formula C55H50N12O2 and a molecular weight of 911.09 g/mol. Its IUPAC name is N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
PubChem CID145254498
Molecular FormulaC55H50N12O2
Molecular Weight911.09 g/mol
Exact Mass910.42
IUPAC NameN-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESC=C(C)/C=C(C(/C)=C\C)\c1ccc2[nH]nc(-c3cc4c(-c5cocc5-c5cc(-c6cncc(NC(=O)CC(C)C)c6)nc6c(-c7cc8c(C(/C=C\C)=C/C)cncc8[nH]7)n[nH]c56)cncc4[nH]3)c2n1
InChIInChI=1S/C55H50N12O2/c1-9-12-32(11-3)39-23-57-25-48-36(39)18-47(61-48)54-55-51(65-67-54)38(20-45(63-55)33-17-34(22-56-21-33)59-50(68)16-30(6)7)41-27-69-28-42(41)40-24-58-26-49-37(40)19-46(60-49)53-52-44(64-66-53)14-13-43(62-52)35(15-29(4)5)31(8)10-2/h9-15,17-28,30,60-61H,4,16H2,1-3,5-8H3,(H,59,68)(H,64,66)(H,65,67)/b12-9-,31-10-,32-11+,35-15+
InChIKeyIIJSNDABJSNAFX-YRSPKKCASA-N
XLogP13.19
TPSA195.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.09
LogP ≤ 513.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
The IUPAC name of N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 145254498) is N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
The canonical SMILES for N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is C=C(C)/C=C(C(/C)=C\C)\c1ccc2[nH]nc(-c3cc4c(-c5cocc5-c5cc(-c6cncc(NC(=O)CC(C)C)c6)nc6c(-c7cc8c(C(/C=C\C)=C/C)cncc8[nH]7)n[nH]c56)cncc4[nH]3)c2n1.
What is the InChIKey of N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
The InChIKey is IIJSNDABJSNAFX-YRSPKKCASA-N. The full InChI is InChI=1S/C55H50N12O2/c1-9-12-32(11-3)39-23-57-25-48-36(39)18-47(61-48)54-55-51(65-67-54)38(20-45(63-55)33-17-34(22-56-21-33)59-50(68)16-30(6)7)41-27-69-28-42(41)40-24-58-26-49-37(40)19-46(60-49)53-52-44(64-66-53)14-13-43(62-52)35(15-29(4)5)31(8)10-2/h9-15,17-28,30,60-61H,4,16H2,1-3,5-8H3,(H,59,68)(H,64,66)(H,65,67)/b12-9-,31-10-,32-11+,35-15+.
What are the key properties of N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 911.09 g/mol, XLogP of 13.19, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[4-[2-[5-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]furan-3-yl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 145254498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).