(E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide

C24H31N3O — CID 145196947

IUPAC(E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESCC(C)C(C)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCCC3)nc2)c1
InChIInChI=1S/C24H31N3O/c1-18(2)19(3)20-8-6-9-21(16-20)22-11-12-23(25-17-22)26-24(28)10-7-15-27-13-4-5-14-27/h6-12,16-19H,4-5,13-15H2,1-3H3,(H,25,26,28)/b10-7+
InChIKeyDHGCCXXGRDNUKE-JXMROGBWSA-N
MW377.53 g/mol
LogP5.10
Rot. Bonds7

About (E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide

(E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide (PubChem CID 145196947) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is (E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide
PubChem CID145196947
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name(E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESCC(C)C(C)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCCC3)nc2)c1
InChIInChI=1S/C24H31N3O/c1-18(2)19(3)20-8-6-9-21(16-20)22-11-12-23(25-17-22)26-24(28)10-7-15-27-13-4-5-14-27/h6-12,16-19H,4-5,13-15H2,1-3H3,(H,25,26,28)/b10-7+
InChIKeyDHGCCXXGRDNUKE-JXMROGBWSA-N
XLogP5.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide
CID 145196968
(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide
CID 164533260
3-cyclopropyl-5-methyl-1H-pyrazole;(E)-4-(3-fluoropiperidin-1-yl)-N-[5-[3-(2-methyl-4-oxopentan-3-yl)phenyl]-2-pyridinyl]but-2-enamide
CID 159540059
N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(3E)-5-pyrrolidin-1-ylpenta-1,3-dien-2-yl]amino]-3-pyridinyl]phenyl]butanamide
CID 170336448
(E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(3-fluoropyrrolidin-1-yl)but-2-enamide
CID 134583685
(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
(E)-4-(2-cyanopyrrolidin-1-yl)-N-[5-[3-[(2S)-1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide
CID 170336488
(E)-4-[(2S)-2-cyanopyrrolidin-1-yl]-N-[5-[3-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide
CID 134562613
N-[5-[3-[1-(dimethylamino)ethyl]phenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 50964552
(E)-4-(dimethylamino)-N-[5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]but-2-enamide
CID 170347610
(E)-N-[5-[3-[6-(3-cyclopropyl-1H-pyrazol-5-yl)-2-methyl-4-oxohexan-3-yl]phenyl]-2-pyridinyl]-4-(diethylamino)but-2-enamide
CID 134583714
(E)-4-[(3S)-3-fluoropyrrolidin-1-yl]-N-[5-[3-[(2S)-1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]phenyl]pyrazin-2-yl]but-2-enamide
CID 146449000

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide (CID 145196947) is (E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide is CC(C)C(C)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCCC3)nc2)c1.
What is the InChIKey of (E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide?
The InChIKey is DHGCCXXGRDNUKE-JXMROGBWSA-N. The full InChI is InChI=1S/C24H31N3O/c1-18(2)19(3)20-8-6-9-21(16-20)22-11-12-23(25-17-22)26-24(28)10-7-15-27-13-4-5-14-27/h6-12,16-19H,4-5,13-15H2,1-3H3,(H,25,26,28)/b10-7+.
What are the key properties of (E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide?
(E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide has a molecular weight of 377.53 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[3-(3-methylbutan-2-yl)phenyl]-2-pyridinyl]-4-pyrrolidin-1-ylbut-2-enamide is sourced from PubChem (CID 145196947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).