4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide

C28H27F2N7O2 — CID 46223032

IUPAC4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
SMILESCc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1ccc(C2(F)CC2)cc1
InChIInChI=1S/C28H27F2N7O2/c1-16-20(7-8-21(29)25(16)32-26(38)17-3-5-18(6-4-17)28(30)9-10-28)22-14-23(27(39)34-33-22)31-24-13-19-15-36(2)11-12-37(19)35-24/h3-8,13-14H,9-12,15H2,1-2H3,(H,32,38)(H,34,39)(H,31,33,35)
InChIKeyPKSJQPNZMBZFCD-UHFFFAOYSA-N
MW531.57 g/mol
LogP4.48
Rot. Bonds6

About 4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide

4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide (PubChem CID 46223032) has the molecular formula C28H27F2N7O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is 4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
PubChem CID46223032
Molecular FormulaC28H27F2N7O2
Molecular Weight531.57 g/mol
Exact Mass531.22
IUPAC Name4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
SMILESCc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1ccc(C2(F)CC2)cc1
InChIInChI=1S/C28H27F2N7O2/c1-16-20(7-8-21(29)25(16)32-26(38)17-3-5-18(6-4-17)28(30)9-10-28)22-14-23(27(39)34-33-22)31-24-13-19-15-36(2)11-12-37(19)35-24/h3-8,13-14H,9-12,15H2,1-2H3,(H,32,38)(H,34,39)(H,31,33,35)
InChIKeyPKSJQPNZMBZFCD-UHFFFAOYSA-N
XLogP4.48
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
The IUPAC name of 4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide (CID 46223032) is 4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide is Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1ccc(C2(F)CC2)cc1.
What is the InChIKey of 4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
The InChIKey is PKSJQPNZMBZFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O2/c1-16-20(7-8-21(29)25(16)32-26(38)17-3-5-18(6-4-17)28(30)9-10-28)22-14-23(27(39)34-33-22)31-24-13-19-15-36(2)11-12-37(19)35-24/h3-8,13-14H,9-12,15H2,1-2H3,(H,32,38)(H,34,39)(H,31,33,35).
What are the key properties of 4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?
4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide has a molecular weight of 531.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-fluorocyclopropyl)-N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 46223032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).