(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

C25H25FN8O4S — CID 58540079

IUPAC(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
SMILESCN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CC[C@@H](O)[C@H]6O)n4)n[nH]c3=O)cc2C1
InChIInChI=1S/C25H25FN8O4S/c1-33-6-7-34-12(11-33)8-21(32-34)27-17-10-16(30-31-24(17)37)15-3-2-14(26)23(28-15)29-25(38)20-9-13-19(39-20)5-4-18(35)22(13)36/h2-3,8-10,18,22,35-36H,4-7,11H2,1H3,(H,31,37)(H,27,30,32)(H,28,29,38)/t18-,22+/m1/s1
InChIKeyBEYQHPWOJDFGPK-GCJKJVERSA-N
MW552.59 g/mol
LogP2.01
Rot. Bonds5

About (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

(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 (PubChem CID 58540079) has the molecular formula C25H25FN8O4S and a molecular weight of 552.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58540079
Molecular FormulaC25H25FN8O4S
Molecular Weight552.59 g/mol
Exact Mass552.17
IUPAC Name(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
SMILESCN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CC[C@@H](O)[C@H]6O)n4)n[nH]c3=O)cc2C1
InChIInChI=1S/C25H25FN8O4S/c1-33-6-7-34-12(11-33)8-21(32-34)27-17-10-16(30-31-24(17)37)15-3-2-14(26)23(28-15)29-25(38)20-9-13-19(39-20)5-4-18(35)22(13)36/h2-3,8-10,18,22,35-36H,4-7,11H2,1H3,(H,31,37)(H,27,30,32)(H,28,29,38)/t18-,22+/m1/s1
InChIKeyBEYQHPWOJDFGPK-GCJKJVERSA-N
XLogP2.01
TPSA161.29 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

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
4-tert-butyl-N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
CID 58540329
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
5-tert-butyl-N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1,3-thiazole-2-carboxamide
CID 58540178
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
N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide
CID 58540126
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
N-[[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]methyl]-4-(2-hydroxypropan-2-yl)benzamide
CID 134355171
N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)-6-methylcyclohexa-1,3-diene-1-carboxamide
CID 134355290
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6c(s5)CC[C@@H](O)[C@H]6O)n4)n[nH]c3=O)cc2C1.
What is the InChIKey of (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?
The InChIKey is BEYQHPWOJDFGPK-GCJKJVERSA-N. The full InChI is InChI=1S/C25H25FN8O4S/c1-33-6-7-34-12(11-33)8-21(32-34)27-17-10-16(30-31-24(17)37)15-3-2-14(26)23(28-15)29-25(38)20-9-13-19(39-20)5-4-18(35)22(13)36/h2-3,8-10,18,22,35-36H,4-7,11H2,1H3,(H,31,37)(H,27,30,32)(H,28,29,38)/t18-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 552.59 g/mol, XLogP of 2.01, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58540079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).