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

C24H28ClFN6O3 — CID 153314020

IUPAC(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide
SMILESCOc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CC[C@H](F)C4)cc3)C2)ncc1Cl
InChIInChI=1S/C24H28ClFN6O3/c1-35-22-20(25)13-27-24(30-22)29-19-9-12-32(15-19)23(34)16-4-6-18(7-5-16)28-21(33)3-2-10-31-11-8-17(26)14-31/h2-7,13,17,19H,8-12,14-15H2,1H3,(H,28,33)(H,27,29,30)/b3-2+/t17-,19+/m0/s1
InChIKeyGCLOHICSAXCFPB-OYYPXDIRSA-N
MW502.98 g/mol
LogP3.00
Rot. Bonds8

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

(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide (PubChem CID 153314020) has the molecular formula C24H28ClFN6O3 and a molecular weight of 502.98 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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl]but-2-enamide
PubChem CID153314020
Molecular FormulaC24H28ClFN6O3
Molecular Weight502.98 g/mol
Exact Mass502.19
IUPAC Name(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide
SMILESCOc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CC[C@H](F)C4)cc3)C2)ncc1Cl
InChIInChI=1S/C24H28ClFN6O3/c1-35-22-20(25)13-27-24(30-22)29-19-9-12-32(15-19)23(34)16-4-6-18(7-5-16)28-21(33)3-2-10-31-11-8-17(26)14-31/h2-7,13,17,19H,8-12,14-15H2,1H3,(H,28,33)(H,27,29,30)/b3-2+/t17-,19+/m0/s1
InChIKeyGCLOHICSAXCFPB-OYYPXDIRSA-N
XLogP3.00
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 53.00
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-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl]but-2-enamide (CID 153314020) is (E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-1-yl]but-2-enamide is COc1nc(N[C@@H]2CCN(C(=O)c3ccc(NC(=O)/C=C/CN4CC[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-fluoropyrrolidin-1-yl]but-2-enamide?
The InChIKey is GCLOHICSAXCFPB-OYYPXDIRSA-N. The full InChI is InChI=1S/C24H28ClFN6O3/c1-35-22-20(25)13-27-24(30-22)29-19-9-12-32(15-19)23(34)16-4-6-18(7-5-16)28-21(33)3-2-10-31-11-8-17(26)14-31/h2-7,13,17,19H,8-12,14-15H2,1H3,(H,28,33)(H,27,29,30)/b3-2+/t17-,19+/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-fluoropyrrolidin-1-yl]but-2-enamide?
(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enamide has a molecular weight of 502.98 g/mol, XLogP of 3.00, 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-fluoropyrrolidin-1-yl]but-2-enamide is sourced from PubChem (CID 153314020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).