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

C33H42FN5O2 — CID 159540059

IUPAC3-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
SMILESCC(=O)C(c1cccc(-c2ccc(NC(=O)/C=C/CN3CCCC(F)C3)nc2)c1)C(C)C.Cc1cc(C2CC2)n[nH]1
InChIInChI=1S/C26H32FN3O2.C7H10N2/c1-18(2)26(19(3)31)21-8-4-7-20(15-21)22-11-12-24(28-16-22)29-25(32)10-6-14-30-13-5-9-23(27)17-30;1-5-4-7(9-8-5)6-2-3-6/h4,6-8,10-12,15-16,18,23,26H,5,9,13-14,17H2,1-3H3,(H,28,29,32);4,6H,2-3H2,1H3,(H,8,9)/b10-6+;
InChIKeyMEBWAUHPDZXHEV-AAGWESIMSA-N
MW559.73 g/mol
LogP6.60
Rot. Bonds9

About 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

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 (PubChem CID 159540059) has the molecular formula C33H42FN5O2 and a molecular weight of 559.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159540059
Molecular FormulaC33H42FN5O2
Molecular Weight559.73 g/mol
Exact Mass559.33
IUPAC Name3-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
SMILESCC(=O)C(c1cccc(-c2ccc(NC(=O)/C=C/CN3CCCC(F)C3)nc2)c1)C(C)C.Cc1cc(C2CC2)n[nH]1
InChIInChI=1S/C26H32FN3O2.C7H10N2/c1-18(2)26(19(3)31)21-8-4-7-20(15-21)22-11-12-24(28-16-22)29-25(32)10-6-14-30-13-5-9-23(27)17-30;1-5-4-7(9-8-5)6-2-3-6/h4,6-8,10-12,15-16,18,23,26H,5,9,13-14,17H2,1-3H3,(H,28,29,32);4,6H,2-3H2,1H3,(H,8,9)/b10-6+;
InChIKeyMEBWAUHPDZXHEV-AAGWESIMSA-N
XLogP6.60
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C(c1cccc(-c2ccc(NC(=O)/C=C/CN3CCCC(F)C3)nc2)c1)C(C)C.Cc1cc(C2CC2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is MEBWAUHPDZXHEV-AAGWESIMSA-N. The full InChI is InChI=1S/C26H32FN3O2.C7H10N2/c1-18(2)26(19(3)31)21-8-4-7-20(15-21)22-11-12-24(28-16-22)29-25(32)10-6-14-30-13-5-9-23(27)17-30;1-5-4-7(9-8-5)6-2-3-6/h4,6-8,10-12,15-16,18,23,26H,5,9,13-14,17H2,1-3H3,(H,28,29,32);4,6H,2-3H2,1H3,(H,8,9)/b10-6+;.
What are the key properties of 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?
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 has a molecular weight of 559.73 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159540059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).