(E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid

C28H25FN4O3S — CID 134431238

IUPAC(E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid
SMILESCC1c2ccsc2CCN1C(=O)c1cc(C2(C)CC2)n2nc(-c3cccc(/C=C/C(=O)O)c3F)cc2n1
InChIInChI=1S/C28H25FN4O3S/c1-16-18-9-13-37-22(18)8-12-32(16)27(36)21-14-23(28(2)10-11-28)33-24(30-21)15-20(31-33)19-5-3-4-17(26(19)29)6-7-25(34)35/h3-7,9,13-16H,8,10-12H2,1-2H3,(H,34,35)/b7-6+
InChIKeyKHHZJNYBXCQUSW-VOTSOKGWSA-N
MW516.60 g/mol
LogP5.51
Rot. Bonds5

About (E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 134431238) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is (E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid
PubChem CID134431238
Molecular FormulaC28H25FN4O3S
Molecular Weight516.60 g/mol
Exact Mass516.16
IUPAC Name(E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid
SMILESCC1c2ccsc2CCN1C(=O)c1cc(C2(C)CC2)n2nc(-c3cccc(/C=C/C(=O)O)c3F)cc2n1
InChIInChI=1S/C28H25FN4O3S/c1-16-18-9-13-37-22(18)8-12-32(16)27(36)21-14-23(28(2)10-11-28)33-24(30-21)15-20(31-33)19-5-3-4-17(26(19)29)6-7-25(34)35/h3-7,9,13-16H,8,10-12H2,1-2H3,(H,34,35)/b7-6+
InChIKeyKHHZJNYBXCQUSW-VOTSOKGWSA-N
XLogP5.51
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid (CID 134431238) is (E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid is CC1c2ccsc2CCN1C(=O)c1cc(C2(C)CC2)n2nc(-c3cccc(/C=C/C(=O)O)c3F)cc2n1.
What is the InChIKey of (E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is KHHZJNYBXCQUSW-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-16-18-9-13-37-22(18)8-12-32(16)27(36)21-14-23(28(2)10-11-28)33-24(30-21)15-20(31-33)19-5-3-4-17(26(19)29)6-7-25(34)35/h3-7,9,13-16H,8,10-12H2,1-2H3,(H,34,35)/b7-6+.
What are the key properties of (E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 516.60 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-3-[7-(1-methylcyclopropyl)-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134431238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).