5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide

C26H28FN7O3 — CID 67418111

IUPAC5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide
SMILESCOc1cccc(NC2C=C(c3ccc(F)c(NC(=O)c4cnc(C(C)(C)C)cn4)c3)N(C)NC2=O)n1
InChIInChI=1S/C26H28FN7O3/c1-26(2,3)21-14-28-19(13-29-21)24(35)31-17-11-15(9-10-16(17)27)20-12-18(25(36)33-34(20)4)30-22-7-6-8-23(32-22)37-5/h6-14,18H,1-5H3,(H,30,32)(H,31,35)(H,33,36)
InChIKeyDTCIGSFVIRHUSM-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.37
Rot. Bonds6

About 5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide

5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide (PubChem CID 67418111) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide
PubChem CID67418111
Molecular FormulaC26H28FN7O3
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC Name5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide
SMILESCOc1cccc(NC2C=C(c3ccc(F)c(NC(=O)c4cnc(C(C)(C)C)cn4)c3)N(C)NC2=O)n1
InChIInChI=1S/C26H28FN7O3/c1-26(2,3)21-14-28-19(13-29-21)24(35)31-17-11-15(9-10-16(17)27)20-12-18(25(36)33-34(20)4)30-22-7-6-8-23(32-22)37-5/h6-14,18H,1-5H3,(H,30,32)(H,31,35)(H,33,36)
InChIKeyDTCIGSFVIRHUSM-UHFFFAOYSA-N
XLogP3.37
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 123551878
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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide (CID 67418111) is 5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide is COc1cccc(NC2C=C(c3ccc(F)c(NC(=O)c4cnc(C(C)(C)C)cn4)c3)N(C)NC2=O)n1.
What is the InChIKey of 5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide?
The InChIKey is DTCIGSFVIRHUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-26(2,3)21-14-28-19(13-29-21)24(35)31-17-11-15(9-10-16(17)27)20-12-18(25(36)33-34(20)4)30-22-7-6-8-23(32-22)37-5/h6-14,18H,1-5H3,(H,30,32)(H,31,35)(H,33,36).
What are the key properties of 5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide?
5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-fluoro-5-[5-[(6-methoxy-2-pyridinyl)amino]-2-methyl-6-oxo-1,5-dihydropyridazin-3-yl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 67418111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).