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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide

C28H30FN7O2S — CID 46223983

IUPACN-[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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide
SMILESCc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2c(s1)CC(C)(C)C2
InChIInChI=1S/C28H30FN7O2S/c1-15-18(5-6-19(29)25(15)31-27(38)22-9-16-12-28(2,3)13-23(16)39-22)20-11-21(26(37)33-32-20)30-24-10-17-14-35(4)7-8-36(17)34-24/h5-6,9-11H,7-8,12-14H2,1-4H3,(H,31,38)(H,33,37)(H,30,32,34)
InChIKeySNERPJLZMYXGGX-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.71
Rot. Bonds5

About 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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide

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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide (PubChem CID 46223983) has the molecular formula C28H30FN7O2S and a molecular weight of 547.66 g/mol. Its IUPAC name is 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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide
PubChem CID46223983
Molecular FormulaC28H30FN7O2S
Molecular Weight547.66 g/mol
Exact Mass547.22
IUPAC NameN-[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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide
SMILESCc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2c(s1)CC(C)(C)C2
InChIInChI=1S/C28H30FN7O2S/c1-15-18(5-6-19(29)25(15)31-27(38)22-9-16-12-28(2,3)13-23(16)39-22)20-11-21(26(37)33-32-20)30-24-10-17-14-35(4)7-8-36(17)34-24/h5-6,9-11H,7-8,12-14H2,1-4H3,(H,31,38)(H,33,37)(H,30,32,34)
InChIKeySNERPJLZMYXGGX-UHFFFAOYSA-N
XLogP4.71
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of 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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide (CID 46223983) is 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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for 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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for 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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide is Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2c(s1)CC(C)(C)C2.
What is the InChIKey of 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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide?
The InChIKey is SNERPJLZMYXGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2S/c1-15-18(5-6-19(29)25(15)31-27(38)22-9-16-12-28(2,3)13-23(16)39-22)20-11-21(26(37)33-32-20)30-24-10-17-14-35(4)7-8-36(17)34-24/h5-6,9-11H,7-8,12-14H2,1-4H3,(H,31,38)(H,33,37)(H,30,32,34).
What are the key properties of 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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide?
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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 46223983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).