[4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one

C36H47F2N3O3 — CID 176942500

IUPAC[4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one
SMILESC=C(CCC)C1=C(N(C)c2ccc(C3CC3)cc2)CCN(C(=O)c2cnc(C(C)(F)F)c(O)c2)C1CC.C=CC(=O)C(C)C
InChIInChI=1S/C30H37F2N3O2.C6H10O/c1-6-8-19(3)27-24(7-2)35(29(37)22-17-26(36)28(33-18-22)30(4,31)32)16-15-25(27)34(5)23-13-11-21(12-14-23)20-9-10-20;1-4-6(7)5(2)3/h11-14,17-18,20,24,36H,3,6-10,15-16H2,1-2,4-5H3;4-5H,1H2,2-3H3
InChIKeyMYTWUZQUULCWDG-UHFFFAOYSA-N
MW607.79 g/mol
LogP8.55
Rot. Bonds11

About [4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one

[4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one (PubChem CID 176942500) has the molecular formula C36H47F2N3O3 and a molecular weight of 607.79 g/mol. Its IUPAC name is [4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one.

Molecular Properties

Compound Name[4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one
PubChem CID176942500
Molecular FormulaC36H47F2N3O3
Molecular Weight607.79 g/mol
Exact Mass607.36
IUPAC Name[4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one
SMILESC=C(CCC)C1=C(N(C)c2ccc(C3CC3)cc2)CCN(C(=O)c2cnc(C(C)(F)F)c(O)c2)C1CC.C=CC(=O)C(C)C
InChIInChI=1S/C30H37F2N3O2.C6H10O/c1-6-8-19(3)27-24(7-2)35(29(37)22-17-26(36)28(33-18-22)30(4,31)32)16-15-25(27)34(5)23-13-11-21(12-14-23)20-9-10-20;1-4-6(7)5(2)3/h11-14,17-18,20,24,36H,3,6-10,15-16H2,1-2,4-5H3;4-5H,1H2,2-3H3
InChIKeyMYTWUZQUULCWDG-UHFFFAOYSA-N
XLogP8.55
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.79
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one?
The IUPAC name of [4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one (CID 176942500) is [4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one.
What is the SMILES notation for [4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one?
The canonical SMILES for [4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one is C=C(CCC)C1=C(N(C)c2ccc(C3CC3)cc2)CCN(C(=O)c2cnc(C(C)(F)F)c(O)c2)C1CC.C=CC(=O)C(C)C.
What is the InChIKey of [4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one?
The InChIKey is MYTWUZQUULCWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O2.C6H10O/c1-6-8-19(3)27-24(7-2)35(29(37)22-17-26(36)28(33-18-22)30(4,31)32)16-15-25(27)34(5)23-13-11-21(12-14-23)20-9-10-20;1-4-6(7)5(2)3/h11-14,17-18,20,24,36H,3,6-10,15-16H2,1-2,4-5H3;4-5H,1H2,2-3H3.
What are the key properties of [4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one?
[4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one has a molecular weight of 607.79 g/mol, XLogP of 8.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyclopropyl-N-methylanilino)-6-ethyl-5-pent-1-en-2-yl-3,6-dihydro-2H-pyridin-1-yl]-[6-(1,1-difluoroethyl)-5-hydroxy-3-pyridinyl]methanone;4-methylpent-1-en-3-one is sourced from PubChem (CID 176942500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).