(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide

C25H30ClFN6O3 — CID 146974291

IUPAC(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide
SMILESCOc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCC[C@H](F)C4)cc3)C2)ncc1Cl
InChIInChI=1S/C25H30ClFN6O3/c1-36-23-21(26)14-28-25(31-23)30-20-10-13-33(16-20)24(35)17-6-8-19(9-7-17)29-22(34)5-3-12-32-11-2-4-18(27)15-32/h3,5-9,14,18,20H,2,4,10-13,15-16H2,1H3,(H,29,34)(H,28,30,31)/b5-3+/t18-,20+/m0/s1
InChIKeyANAUELZVFNQHDD-BEBWJMSYSA-N
MW517.01 g/mol
LogP3.39
Rot. Bonds8

About (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide

(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide (PubChem CID 146974291) has the molecular formula C25H30ClFN6O3 and a molecular weight of 517.01 g/mol. Its IUPAC name is (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide
PubChem CID146974291
Molecular FormulaC25H30ClFN6O3
Molecular Weight517.01 g/mol
Exact Mass516.21
IUPAC Name(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide
SMILESCOc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCC[C@H](F)C4)cc3)C2)ncc1Cl
InChIInChI=1S/C25H30ClFN6O3/c1-36-23-21(26)14-28-25(31-23)30-20-10-13-33(16-20)24(35)17-6-8-19(9-7-17)29-22(34)5-3-12-32-11-2-4-18(27)15-32/h3,5-9,14,18,20H,2,4,10-13,15-16H2,1H3,(H,29,34)(H,28,30,31)/b5-3+/t18-,20+/m0/s1
InChIKeyANAUELZVFNQHDD-BEBWJMSYSA-N
XLogP3.39
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.01
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide (CID 146974291) is (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide is COc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCC[C@H](F)C4)cc3)C2)ncc1Cl.
What is the InChIKey of (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide?
The InChIKey is ANAUELZVFNQHDD-BEBWJMSYSA-N. The full InChI is InChI=1S/C25H30ClFN6O3/c1-36-23-21(26)14-28-25(31-23)30-20-10-13-33(16-20)24(35)17-6-8-19(9-7-17)29-22(34)5-3-12-32-11-2-4-18(27)15-32/h3,5-9,14,18,20H,2,4,10-13,15-16H2,1H3,(H,29,34)(H,28,30,31)/b5-3+/t18-,20+/m0/s1.
What are the key properties of (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide?
(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide has a molecular weight of 517.01 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide is sourced from PubChem (CID 146974291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).