(E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide

C29H34N6O2 — CID 145196955

IUPAC(E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide
SMILESC[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCC[C@H]3C)nc2)c1
InChIInChI=1S/C29H34N6O2/c1-19-6-4-14-35(19)15-5-9-28(36)31-26-13-12-24(18-30-26)23-8-3-7-22(16-23)20(2)29(37)32-27-17-25(33-34-27)21-10-11-21/h3,5,7-9,12-13,16-21H,4,6,10-11,14-15H2,1-2H3,(H,30,31,36)(H2,32,33,34,37)/b9-5+/t19-,20+/m1/s1
InChIKeyHPVFOPIDZGLXDG-OIJNNWEZSA-N
MW498.63 g/mol
LogP5.07
Rot. Bonds9

About (E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide

(E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide (PubChem CID 145196955) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is (E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide
PubChem CID145196955
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name(E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide
SMILESC[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCC[C@H]3C)nc2)c1
InChIInChI=1S/C29H34N6O2/c1-19-6-4-14-35(19)15-5-9-28(36)31-26-13-12-24(18-30-26)23-8-3-7-22(16-23)20(2)29(37)32-27-17-25(33-34-27)21-10-11-21/h3,5,7-9,12-13,16-21H,4,6,10-11,14-15H2,1-2H3,(H,30,31,36)(H2,32,33,34,37)/b9-5+/t19-,20+/m1/s1
InChIKeyHPVFOPIDZGLXDG-OIJNNWEZSA-N
XLogP5.07
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide (CID 145196955) is (E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide is C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCC[C@H]3C)nc2)c1.
What is the InChIKey of (E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide?
The InChIKey is HPVFOPIDZGLXDG-OIJNNWEZSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-19-6-4-14-35(19)15-5-9-28(36)31-26-13-12-24(18-30-26)23-8-3-7-22(16-23)20(2)29(37)32-27-17-25(33-34-27)21-10-11-21/h3,5,7-9,12-13,16-21H,4,6,10-11,14-15H2,1-2H3,(H,30,31,36)(H2,32,33,34,37)/b9-5+/t19-,20+/m1/s1.
What are the key properties of (E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide?
(E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide has a molecular weight of 498.63 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-[(2R)-2-methylpyrrolidin-1-yl]but-2-enamide is sourced from PubChem (CID 145196955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).