N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

C47H43F2N7O2 — CID 138722107

IUPACN-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C(F)C(=C)c1ccc(CCCNC(=O)c2cnc3cc(Cc4ccc(F)c(-c5ccc(CCCNC(=O)c6cc(-c7ccccc7)nn6C)cc5)c4)nn3c2)cc1
InChIInChI=1S/C47H43F2N7O2/c1-31(32(2)48)36-18-13-33(14-19-36)9-7-23-50-46(57)39-29-52-45-27-40(53-56(45)30-39)25-35-17-22-42(49)41(26-35)37-20-15-34(16-21-37)10-8-24-51-47(58)44-28-43(54-55(44)3)38-11-5-4-6-12-38/h4-6,11-22,26-30H,1-2,7-10,23-25H2,3H3,(H,50,57)(H,51,58)
InChIKeyZDDOTACQHFPBGD-UHFFFAOYSA-N
MW775.90 g/mol
LogP8.75
Rot. Bonds16

About N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 138722107) has the molecular formula C47H43F2N7O2 and a molecular weight of 775.90 g/mol. Its IUPAC name is N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID138722107
Molecular FormulaC47H43F2N7O2
Molecular Weight775.90 g/mol
Exact Mass775.34
IUPAC NameN-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C(F)C(=C)c1ccc(CCCNC(=O)c2cnc3cc(Cc4ccc(F)c(-c5ccc(CCCNC(=O)c6cc(-c7ccccc7)nn6C)cc5)c4)nn3c2)cc1
InChIInChI=1S/C47H43F2N7O2/c1-31(32(2)48)36-18-13-33(14-19-36)9-7-23-50-46(57)39-29-52-45-27-40(53-56(45)30-39)25-35-17-22-42(49)41(26-35)37-20-15-34(16-21-37)10-8-24-51-47(58)44-28-43(54-55(44)3)38-11-5-4-6-12-38/h4-6,11-22,26-30H,1-2,7-10,23-25H2,3H3,(H,50,57)(H,51,58)
InChIKeyZDDOTACQHFPBGD-UHFFFAOYSA-N
XLogP8.75
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.90
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide 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-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 138722107) is N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is C=C(F)C(=C)c1ccc(CCCNC(=O)c2cnc3cc(Cc4ccc(F)c(-c5ccc(CCCNC(=O)c6cc(-c7ccccc7)nn6C)cc5)c4)nn3c2)cc1.
What is the InChIKey of N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZDDOTACQHFPBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43F2N7O2/c1-31(32(2)48)36-18-13-33(14-19-36)9-7-23-50-46(57)39-29-52-45-27-40(53-56(45)30-39)25-35-17-22-42(49)41(26-35)37-20-15-34(16-21-37)10-8-24-51-47(58)44-28-43(54-55(44)3)38-11-5-4-6-12-38/h4-6,11-22,26-30H,1-2,7-10,23-25H2,3H3,(H,50,57)(H,51,58).
What are the key properties of N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 775.90 g/mol, XLogP of 8.75, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-fluorobuta-1,3-dien-2-yl)phenyl]propyl]-2-[[4-fluoro-3-[4-[3-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]propyl]phenyl]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 138722107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).