(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

About (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

(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 (PubChem CID 134583685) has the molecular formula C32H38FN5O2 and a molecular weight of 543.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	134583685
Molecular Formula	C32H38FN5O2
Molecular Weight	543.69 g/mol
Exact Mass	543.30
IUPAC Name	(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
SMILES	CC(C)C(C(=O)CCc1cc(C2CC2)n[nH]1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCC(F)C3)nc2)c1
InChI	InChI=1S/C32H38FN5O2/c1-21(2)32(29(39)12-11-27-18-28(37-36-27)22-8-9-22)24-6-3-5-23(17-24)25-10-13-30(34-19-25)35-31(40)7-4-15-38-16-14-26(33)20-38/h3-7,10,13,17-19,21-22,26,32H,8-9,11-12,14-16,20H2,1-2H3,(H,36,37)(H,34,35,40)/b7-4+
InChIKey	AEZXDIHSMHILJX-QPJJXVBHSA-N
XLogP	5.83
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)C(C(=O)CCc1cc(C2CC2)n[nH]1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCC(F)C3)nc2)c1.

What is the InChIKey of (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?

The InChIKey is AEZXDIHSMHILJX-QPJJXVBHSA-N. The full InChI is InChI=1S/C32H38FN5O2/c1-21(2)32(29(39)12-11-27-18-28(37-36-27)22-8-9-22)24-6-3-5-23(17-24)25-10-13-30(34-19-25)35-31(40)7-4-15-38-16-14-26(33)20-38/h3-7,10,13,17-19,21-22,26,32H,8-9,11-12,14-16,20H2,1-2H3,(H,36,37)(H,34,35,40)/b7-4+.

What are the key properties of (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?

(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 has a molecular weight of 543.69 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 134583685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).