N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide

C35H36FN7O — CID 137218623

IUPACN-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cc(F)cc(CN6CCCC6)c5)cncc4[nH]3)c2c1)NC(=O)C(C)C
InChIInChI=1S/C35H36FN7O/c1-5-23(16-27(6-2)38-35(44)21(3)4)24-9-10-30-28(17-24)33(42-41-30)34-39-31-19-37-18-29(32(31)40-34)25-13-22(14-26(36)15-25)20-43-11-7-8-12-43/h5-6,9-10,13-19,21H,2,7-8,11-12,20H2,1,3-4H3,(H,38,44)(H,39,40)(H,41,42)/b23-5+,27-16+
InChIKeyJZCDXKTVVXEZNT-FFLMEUFSSA-N
MW589.72 g/mol
LogP7.15
Rot. Bonds9

About N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide

N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide (PubChem CID 137218623) has the molecular formula C35H36FN7O and a molecular weight of 589.72 g/mol. Its IUPAC name is N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide
PubChem CID137218623
Molecular FormulaC35H36FN7O
Molecular Weight589.72 g/mol
Exact Mass589.30
IUPAC NameN-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide
SMILESC=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cc(F)cc(CN6CCCC6)c5)cncc4[nH]3)c2c1)NC(=O)C(C)C
InChIInChI=1S/C35H36FN7O/c1-5-23(16-27(6-2)38-35(44)21(3)4)24-9-10-30-28(17-24)33(42-41-30)34-39-31-19-37-18-29(32(31)40-34)25-13-22(14-26(36)15-25)20-43-11-7-8-12-43/h5-6,9-10,13-19,21H,2,7-8,11-12,20H2,1,3-4H3,(H,38,44)(H,39,40)(H,41,42)/b23-5+,27-16+
InChIKeyJZCDXKTVVXEZNT-FFLMEUFSSA-N
XLogP7.15
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.72
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide?
The IUPAC name of N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide (CID 137218623) is N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cc(F)cc(CN6CCCC6)c5)cncc4[nH]3)c2c1)NC(=O)C(C)C.
What is the InChIKey of N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide?
The InChIKey is JZCDXKTVVXEZNT-FFLMEUFSSA-N. The full InChI is InChI=1S/C35H36FN7O/c1-5-23(16-27(6-2)38-35(44)21(3)4)24-9-10-30-28(17-24)33(42-41-30)34-39-31-19-37-18-29(32(31)40-34)25-13-22(14-26(36)15-25)20-43-11-7-8-12-43/h5-6,9-10,13-19,21H,2,7-8,11-12,20H2,1,3-4H3,(H,38,44)(H,39,40)(H,41,42)/b23-5+,27-16+.
What are the key properties of N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide?
N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide has a molecular weight of 589.72 g/mol, XLogP of 7.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5-[3-[7-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-yl]-2-methylpropanamide is sourced from PubChem (CID 137218623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).