(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide

C24H29ClFN7O3 — CID 153314108

IUPAC(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-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)cn3)C2)ncc1Cl
InChIInChI=1S/C24H29ClFN7O3/c1-36-22-19(25)13-28-24(31-22)30-18-8-11-33(15-18)23(35)20-7-6-17(12-27-20)29-21(34)5-3-10-32-9-2-4-16(26)14-32/h3,5-7,12-13,16,18H,2,4,8-11,14-15H2,1H3,(H,29,34)(H,28,30,31)/b5-3+/t16-,18+/m0/s1
InChIKeyXGHIYHCQTGULDC-NBQNJAIASA-N
MW517.99 g/mol
LogP2.79
Rot. Bonds8

About (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide

(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide (PubChem CID 153314108) has the molecular formula C24H29ClFN7O3 and a molecular weight of 517.99 g/mol. Its IUPAC name is (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide
PubChem CID153314108
Molecular FormulaC24H29ClFN7O3
Molecular Weight517.99 g/mol
Exact Mass517.20
IUPAC Name(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-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)cn3)C2)ncc1Cl
InChIInChI=1S/C24H29ClFN7O3/c1-36-22-19(25)13-28-24(31-22)30-18-8-11-33(15-18)23(35)20-7-6-17(12-27-20)29-21(34)5-3-10-32-9-2-4-16(26)14-32/h3,5-7,12-13,16,18H,2,4,8-11,14-15H2,1H3,(H,29,34)(H,28,30,31)/b5-3+/t16-,18+/m0/s1
InChIKeyXGHIYHCQTGULDC-NBQNJAIASA-N
XLogP2.79
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.99
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide with MolForge

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Related Compounds

US10894788, Example 138
CID 153314133
US10894788, Example 171
CID 146719363
US10894788, Example 177
CID 146974291
US10894788, Example 178
CID 146974292
US10894788, Example 167
CID 150265541
US10894788, Example 173
CID 151308032
US10894788, Example 170
CID 151701046
US10894788, Example 176
CID 152385501
US10894788, Example 169
CID 153314020
US10894788, Example 145
CID 153314045
US10894788, Example 179
CID 153314065
US11390618, Example 170
CID 156337010

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide (CID 153314108) is (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-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)cn3)C2)ncc1Cl.
What is the InChIKey of (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide?
The InChIKey is XGHIYHCQTGULDC-NBQNJAIASA-N. The full InChI is InChI=1S/C24H29ClFN7O3/c1-36-22-19(25)13-28-24(31-22)30-18-8-11-33(15-18)23(35)20-7-6-17(12-27-20)29-21(34)5-3-10-32-9-2-4-16(26)14-32/h3,5-7,12-13,16,18H,2,4,8-11,14-15H2,1H3,(H,29,34)(H,28,30,31)/b5-3+/t16-,18+/m0/s1.
What are the key properties of (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide?
(E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide has a molecular weight of 517.99 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]-3-pyridinyl]-4-[(3S)-3-fluoropiperidin-1-yl]but-2-enamide is sourced from PubChem (CID 153314108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).