(4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide

C26H27FN6O3S — CID 58540182

IUPAC(4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide
SMILESCc1ccc(-c2cc(Nc3cc(C)n(C)n3)c(=O)[nH]n2)c(F)c1NC(=O)c1cc2c(s1)CC(C)(C)[C@H]2O
InChIInChI=1S/C26H27FN6O3S/c1-12-6-7-14(16-10-17(24(35)31-30-16)28-20-8-13(2)33(5)32-20)21(27)22(12)29-25(36)18-9-15-19(37-18)11-26(3,4)23(15)34/h6-10,23,34H,11H2,1-5H3,(H,29,36)(H,31,35)(H,28,30,32)/t23-/m0/s1
InChIKeyLVXMFPMROTYIJU-QHCPKHFHSA-N
MW522.61 g/mol
LogP4.60
Rot. Bonds5

About (4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide

(4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide (PubChem CID 58540182) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is (4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound Name(4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide
PubChem CID58540182
Molecular FormulaC26H27FN6O3S
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name(4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide
SMILESCc1ccc(-c2cc(Nc3cc(C)n(C)n3)c(=O)[nH]n2)c(F)c1NC(=O)c1cc2c(s1)CC(C)(C)[C@H]2O
InChIInChI=1S/C26H27FN6O3S/c1-12-6-7-14(16-10-17(24(35)31-30-16)28-20-8-13(2)33(5)32-20)21(27)22(12)29-25(36)18-9-15-19(37-18)11-26(3,4)23(15)34/h6-10,23,34H,11H2,1-5H3,(H,29,36)(H,31,35)(H,28,30,32)/t23-/m0/s1
InChIKeyLVXMFPMROTYIJU-QHCPKHFHSA-N
XLogP4.60
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide
CID 58540190
(4S)-N-[3-[5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide
CID 58540376
N-[2-fluoro-6-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-7-methylcyclohepta[b]thiophene-2-carboxamide
CID 134355317
(4S)-N-[2-fluoro-5-[5-[[5-[(2S)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide
CID 58540340
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]-1-benzothiophene-2-carboxamide
CID 58540422
N-[6-fluoro-2-methyl-3-[6-oxo-5-[[5-(trideuteriomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 58540263
(4S,5R)-N-[3-fluoro-6-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-pyridinyl]-4,5-dihydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 58540079
N-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide
CID 58540120
N-[3-[5-[[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide
CID 67995815
(5S)-N-[2-fluoro-5-[5-[[5-[(2S)-2-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 67418691
N-[2-methyl-3-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 58540391
4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-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 58540320

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of (4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide (CID 58540182) is (4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for (4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for (4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide is Cc1ccc(-c2cc(Nc3cc(C)n(C)n3)c(=O)[nH]n2)c(F)c1NC(=O)c1cc2c(s1)CC(C)(C)[C@H]2O.
What is the InChIKey of (4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide?
The InChIKey is LVXMFPMROTYIJU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-12-6-7-14(16-10-17(24(35)31-30-16)28-20-8-13(2)33(5)32-20)21(27)22(12)29-25(36)18-9-15-19(37-18)11-26(3,4)23(15)34/h6-10,23,34H,11H2,1-5H3,(H,29,36)(H,31,35)(H,28,30,32)/t23-/m0/s1.
What are the key properties of (4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide?
(4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 4.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluoro-6-methylphenyl]-4-hydroxy-5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 58540182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).