N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide

C33H33FN6O — CID 137033266

IUPACN-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide
SMILESC=C(C)/C=C(\C=C(/C)NC(=O)CC(C)(C)C)c1cc2c(-c3cc4c(-c5ccccc5F)cncc4[nH]3)n[nH]c2cn1
InChIInChI=1S/C33H33FN6O/c1-19(2)11-21(12-20(3)37-31(41)15-33(4,5)6)27-14-24-30(18-36-27)39-40-32(24)28-13-23-25(16-35-17-29(23)38-28)22-9-7-8-10-26(22)34/h7-14,16-18,38H,1,15H2,2-6H3,(H,37,41)(H,39,40)/b20-12+,21-11+
InChIKeyGBUKFQQHIBYFIS-OMTKTPHQSA-N
MW548.67 g/mol
LogP7.72
Rot. Bonds7

About N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide

N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide (PubChem CID 137033266) has the molecular formula C33H33FN6O and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide
PubChem CID137033266
Molecular FormulaC33H33FN6O
Molecular Weight548.67 g/mol
Exact Mass548.27
IUPAC NameN-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide
SMILESC=C(C)/C=C(\C=C(/C)NC(=O)CC(C)(C)C)c1cc2c(-c3cc4c(-c5ccccc5F)cncc4[nH]3)n[nH]c2cn1
InChIInChI=1S/C33H33FN6O/c1-19(2)11-21(12-20(3)37-31(41)15-33(4,5)6)27-14-24-30(18-36-27)39-40-32(24)28-13-23-25(16-35-17-29(23)38-28)22-9-7-8-10-26(22)34/h7-14,16-18,38H,1,15H2,2-6H3,(H,37,41)(H,39,40)/b20-12+,21-11+
InChIKeyGBUKFQQHIBYFIS-OMTKTPHQSA-N
XLogP7.72
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
CID 137116416
N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-7-methylocta-2,4,7-trien-2-yl]-2-methylpropanamide
CID 145247989
2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 137311285
(2E,4E)-2-ethenyl-4-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylhexa-2,4-dien-1-amine
CID 145246281
5-(2,3-dimethylimidazol-4-yl)-3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 137311707
N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide
CID 137113418
N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 137311339
3,3-dimethyl-N-[5-[3-(4-pyridin-2-yl-1H-indol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137113899
2-N-[(3E,5E)-5-[3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]hepta-1,3,5-trien-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
CID 145245862
N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 137369443
N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 137113039
(3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145252595

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide (CID 137033266) is N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide is C=C(C)/C=C(\C=C(/C)NC(=O)CC(C)(C)C)c1cc2c(-c3cc4c(-c5ccccc5F)cncc4[nH]3)n[nH]c2cn1.
What is the InChIKey of N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide?
The InChIKey is GBUKFQQHIBYFIS-OMTKTPHQSA-N. The full InChI is InChI=1S/C33H33FN6O/c1-19(2)11-21(12-20(3)37-31(41)15-33(4,5)6)27-14-24-30(18-36-27)39-40-32(24)28-13-23-25(16-35-17-29(23)38-28)22-9-7-8-10-26(22)34/h7-14,16-18,38H,1,15H2,2-6H3,(H,37,41)(H,39,40)/b20-12+,21-11+.
What are the key properties of N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide?
N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide has a molecular weight of 548.67 g/mol, XLogP of 7.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-4-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-6-methylhepta-2,4,6-trien-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 137033266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).