N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide

C31H38FN5O2 — CID 166977119

IUPACN-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide
SMILESC=CC(CCCCN(C(=O)C(=C)CCF)c1cccc(-c2cnc(OCC)nc2)c1)c1cc(C2CC2)nn1C
InChIInChI=1S/C31H38FN5O2/c1-5-23(29-19-28(24-13-14-24)35-36(29)4)10-7-8-17-37(30(38)22(3)15-16-32)27-12-9-11-25(18-27)26-20-33-31(34-21-26)39-6-2/h5,9,11-12,18-21,23-24H,1,3,6-8,10,13-17H2,2,4H3
InChIKeyAGMWLNSCWXHBTJ-UHFFFAOYSA-N
MW531.68 g/mol
LogP6.54
Rot. Bonds15

About N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide

N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide (PubChem CID 166977119) has the molecular formula C31H38FN5O2 and a molecular weight of 531.68 g/mol. Its IUPAC name is N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide.

Molecular Properties

Compound NameN-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide
PubChem CID166977119
Molecular FormulaC31H38FN5O2
Molecular Weight531.68 g/mol
Exact Mass531.30
IUPAC NameN-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide
SMILESC=CC(CCCCN(C(=O)C(=C)CCF)c1cccc(-c2cnc(OCC)nc2)c1)c1cc(C2CC2)nn1C
InChIInChI=1S/C31H38FN5O2/c1-5-23(29-19-28(24-13-14-24)35-36(29)4)10-7-8-17-37(30(38)22(3)15-16-32)27-12-9-11-25(18-27)26-20-33-31(34-21-26)39-6-2/h5,9,11-12,18-21,23-24H,1,3,6-8,10,13-17H2,2,4H3
InChIKeyAGMWLNSCWXHBTJ-UHFFFAOYSA-N
XLogP6.54
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide?
The IUPAC name of N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide (CID 166977119) is N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide.
What is the SMILES notation for N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide?
The canonical SMILES for N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide is C=CC(CCCCN(C(=O)C(=C)CCF)c1cccc(-c2cnc(OCC)nc2)c1)c1cc(C2CC2)nn1C.
What is the InChIKey of N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide?
The InChIKey is AGMWLNSCWXHBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O2/c1-5-23(29-19-28(24-13-14-24)35-36(29)4)10-7-8-17-37(30(38)22(3)15-16-32)27-12-9-11-25(18-27)26-20-33-31(34-21-26)39-6-2/h5,9,11-12,18-21,23-24H,1,3,6-8,10,13-17H2,2,4H3.
What are the key properties of N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide?
N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide has a molecular weight of 531.68 g/mol, XLogP of 6.54, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)hept-6-enyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-2-methylidenebutanamide is sourced from PubChem (CID 166977119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).