N-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C30H27FN8O2 — CID 90256631

IUPACN-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc(-c4ccnc(N5CC(F)C5)c4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C30H27FN8O2/c1-18-26(30(41)39(37(18)2)23-6-4-3-5-7-23)29(40)35-22-10-8-19(9-11-22)27-28(32)34-15-24(36-27)20-12-13-33-25(14-20)38-16-21(31)17-38/h3-15,21H,16-17H2,1-2H3,(H2,32,34)(H,35,40)
InChIKeyHKKDACQPGJEVBV-UHFFFAOYSA-N
MW550.60 g/mol
LogP4.00
Rot. Bonds6

About N-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 90256631) has the molecular formula C30H27FN8O2 and a molecular weight of 550.60 g/mol. Its IUPAC name is N-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID90256631
Molecular FormulaC30H27FN8O2
Molecular Weight550.60 g/mol
Exact Mass550.22
IUPAC NameN-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc(-c4ccnc(N5CC(F)C5)c4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C30H27FN8O2/c1-18-26(30(41)39(37(18)2)23-6-4-3-5-7-23)29(40)35-22-10-8-19(9-11-22)27-28(32)34-15-24(36-27)20-12-13-33-25(14-20)38-16-21(31)17-38/h3-15,21H,16-17H2,1-2H3,(H2,32,34)(H,35,40)
InChIKeyHKKDACQPGJEVBV-UHFFFAOYSA-N
XLogP4.00
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 66546510
N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90257029
N-[6-[3-amino-6-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
CID 90256654
N-[4-[3-amino-6-[3-(pyrrolidin-2-ylmethoxy)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90257269
N-[4-(3-amino-6-pyridin-3-ylpyrazin-2-yl)phenyl]-1-(3-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
CID 90256963
N-[4-[3-amino-6-[3-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-2-(3-methylphenyl)-3-oxopyrazole-4-carboxamide
CID 90256973
N-[4-[3-amino-6-[3-[3-[dimethyl(2-methylpropyl)silyl]oxy-2-hydroxypropoxy]phenyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90257144
N-[4-[3-amino-6-[4-(morpholin-4-ylmethyl)phenyl]pyrazin-2-yl]phenyl]-3-methyl-5-oxo-1-phenyl-2-propylpyrazole-4-carboxamide
CID 90256819
N-(4-bromo-3-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 59383942
N-(2-amino-3-pyridinyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90700662
N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 73051380
N-(3-fluoro-4-pyrido[3,4-d]pyridazin-1-ylphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 24999273

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 90256631) is N-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(-c3nc(-c4ccnc(N5CC(F)C5)c4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is HKKDACQPGJEVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O2/c1-18-26(30(41)39(37(18)2)23-6-4-3-5-7-23)29(40)35-22-10-8-19(9-11-22)27-28(32)34-15-24(36-27)20-12-13-33-25(14-20)38-16-21(31)17-38/h3-15,21H,16-17H2,1-2H3,(H2,32,34)(H,35,40).
What are the key properties of N-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 550.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-6-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 90256631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).