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

C25H29ClF2N6O3 — CID 151308032

IUPAC(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(3,3-difluoropiperidin-1-yl)but-2-enamide
SMILESCOc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCCC(F)(F)C4)cc3)C2)ncc1Cl
InChIInChI=1S/C25H29ClF2N6O3/c1-37-22-20(26)14-29-24(32-22)31-19-9-13-34(15-19)23(36)17-5-7-18(8-6-17)30-21(35)4-2-11-33-12-3-10-25(27,28)16-33/h2,4-8,14,19H,3,9-13,15-16H2,1H3,(H,30,35)(H,29,31,32)/b4-2+/t19-/m1/s1
InChIKeyODVHBZWGFUQUGC-NLJSWGTCSA-N
MW535.00 g/mol
LogP3.69
Rot. Bonds8

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

(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(3,3-difluoropiperidin-1-yl)but-2-enamide (PubChem CID 151308032) has the molecular formula C25H29ClF2N6O3 and a molecular weight of 535.00 g/mol. Its IUPAC name is (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-1-yl)but-2-enamide
PubChem CID151308032
Molecular FormulaC25H29ClF2N6O3
Molecular Weight535.00 g/mol
Exact Mass534.20
IUPAC Name(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(3,3-difluoropiperidin-1-yl)but-2-enamide
SMILESCOc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCCC(F)(F)C4)cc3)C2)ncc1Cl
InChIInChI=1S/C25H29ClF2N6O3/c1-37-22-20(26)14-29-24(32-22)31-19-9-13-34(15-19)23(36)17-5-7-18(8-6-17)30-21(35)4-2-11-33-12-3-10-25(27,28)16-33/h2,4-8,14,19H,3,9-13,15-16H2,1H3,(H,30,35)(H,29,31,32)/b4-2+/t19-/m1/s1
InChIKeyODVHBZWGFUQUGC-NLJSWGTCSA-N
XLogP3.69
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.00
LogP ≤ 53.69
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-(3,3-difluoropiperidin-1-yl)but-2-enamide with MolForge

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Related Compounds

US10894788, Example 138
CID 153314133
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[(4-methoxypyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
CID 23626164
[3-Chloro-4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 54755299
US10343992, Example 149
CID 122590424
US10894788, Example 171
CID 146719363
US10894788, Example 18
CID 146826303
US10894788, Example 177
CID 146974291
US10894788, Example 178
CID 146974292
US10894788, Example 23
CID 147067420
US10894788, Example 59
CID 148825860
N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 148993876
US10894788, Example 167
CID 150265541

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-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-1-yl)but-2-enamide (CID 151308032) is (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-1-yl)but-2-enamide is COc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CCCC(F)(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-(3,3-difluoropiperidin-1-yl)but-2-enamide?
The InChIKey is ODVHBZWGFUQUGC-NLJSWGTCSA-N. The full InChI is InChI=1S/C25H29ClF2N6O3/c1-37-22-20(26)14-29-24(32-22)31-19-9-13-34(15-19)23(36)17-5-7-18(8-6-17)30-21(35)4-2-11-33-12-3-10-25(27,28)16-33/h2,4-8,14,19H,3,9-13,15-16H2,1H3,(H,30,35)(H,29,31,32)/b4-2+/t19-/m1/s1.
What are the key properties of (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(3,3-difluoropiperidin-1-yl)but-2-enamide?
(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(3,3-difluoropiperidin-1-yl)but-2-enamide has a molecular weight of 535.00 g/mol, XLogP of 3.69, 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-(3,3-difluoropiperidin-1-yl)but-2-enamide is sourced from PubChem (CID 151308032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).