(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

C30H31FN6O3S — CID 58540340

IUPAC(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
SMILESCN1CCC[C@H]1c1ccc(Nc2cc(-c3ccc(F)c(NC(=O)c4cc5c(s4)CC(C)(C)[C@@H]5O)c3)n[nH]c2=O)nc1
InChIInChI=1S/C30H31FN6O3S/c1-30(2)14-25-18(27(30)38)12-24(41-25)29(40)34-21-11-16(6-8-19(21)31)20-13-22(28(39)36-35-20)33-26-9-7-17(15-32-26)23-5-4-10-37(23)3/h6-9,11-13,15,23,27,38H,4-5,10,14H2,1-3H3,(H,34,40)(H,36,39)(H,32,33,35)/t23-,27+/m0/s1
InChIKeyNELXTKOZGBZYTQ-WNCULLNHSA-N
MW574.68 g/mol
LogP5.41
Rot. Bonds6

About (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

(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 (PubChem CID 58540340) has the molecular formula C30H31FN6O3S and a molecular weight of 574.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58540340
Molecular FormulaC30H31FN6O3S
Molecular Weight574.68 g/mol
Exact Mass574.22
IUPAC Name(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
SMILESCN1CCC[C@H]1c1ccc(Nc2cc(-c3ccc(F)c(NC(=O)c4cc5c(s4)CC(C)(C)[C@@H]5O)c3)n[nH]c2=O)nc1
InChIInChI=1S/C30H31FN6O3S/c1-30(2)14-25-18(27(30)38)12-24(41-25)29(40)34-21-11-16(6-8-19(21)31)20-13-22(28(39)36-35-20)33-26-9-7-17(15-32-26)23-5-4-10-37(23)3/h6-9,11-13,15,23,27,38H,4-5,10,14H2,1-3H3,(H,34,40)(H,36,39)(H,32,33,35)/t23-,27+/m0/s1
InChIKeyNELXTKOZGBZYTQ-WNCULLNHSA-N
XLogP5.41
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

4-tert-butyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
CID 67995861
4-ethyl-N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
CID 67417291
(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
N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-2,3-dihydro-1H-pyridazin-3-yl]phenyl]-4-hydroxy-1-benzothiophene-2-carboxamide
CID 134355174
(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
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
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
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
(1S,7R)-N-[2-fluoro-5-[6-oxo-5-[(1,2,5-trimethyl-3H-pyrazol-3-yl)amino]-1H-pyridazin-3-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 134355460
[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]urea
CID 149435675
N-[2-fluoro-5-[5-[[1-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46221072

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC[C@H]1c1ccc(Nc2cc(-c3ccc(F)c(NC(=O)c4cc5c(s4)CC(C)(C)[C@@H]5O)c3)n[nH]c2=O)nc1.
What is the InChIKey of (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?
The InChIKey is NELXTKOZGBZYTQ-WNCULLNHSA-N. The full InChI is InChI=1S/C30H31FN6O3S/c1-30(2)14-25-18(27(30)38)12-24(41-25)29(40)34-21-11-16(6-8-19(21)31)20-13-22(28(39)36-35-20)33-26-9-7-17(15-32-26)23-5-4-10-37(23)3/h6-9,11-13,15,23,27,38H,4-5,10,14H2,1-3H3,(H,34,40)(H,36,39)(H,32,33,35)/t23-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 574.68 g/mol, XLogP of 5.41, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58540340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).