(2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide

C28H33F2N5O3 — CID 134379493

IUPAC(2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide
SMILESC=C/C=C(\C=C(/C)C(F)F)C(=O)Nc1cnc(C)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)c2)c1
InChIInChI=1S/C28H33F2N5O3/c1-4-5-21(14-19(2)27(29)30)28(36)32-23-17-24(20(3)31-18-23)22-15-25(34-6-10-37-11-7-34)33-26(16-22)35-8-12-38-13-9-35/h4-5,14-18,27H,1,6-13H2,2-3H3,(H,32,36)/b19-14+,21-5+
InChIKeyKXXLBGKXDRGXGZ-LDEYLQGGSA-N
MW525.60 g/mol
LogP4.39
Rot. Bonds8

About (2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide

(2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide (PubChem CID 134379493) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is (2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide
PubChem CID134379493
Molecular FormulaC28H33F2N5O3
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Name(2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide
SMILESC=C/C=C(\C=C(/C)C(F)F)C(=O)Nc1cnc(C)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)c2)c1
InChIInChI=1S/C28H33F2N5O3/c1-4-5-21(14-19(2)27(29)30)28(36)32-23-17-24(20(3)31-18-23)22-15-25(34-6-10-37-11-7-34)33-26(16-22)35-8-12-38-13-9-35/h4-5,14-18,27H,1,6-13H2,2-3H3,(H,32,36)/b19-14+,21-5+
InChIKeyKXXLBGKXDRGXGZ-LDEYLQGGSA-N
XLogP4.39
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methylpyridin-3-amine
CID 168929038
(Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide
CID 138714222
2-(1,1-difluoroethyl)-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]pyridine-4-carboxamide
CID 86297886
(Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide
CID 130178662
3-(1,1-difluoroethyl)-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]benzamide
CID 86297692
N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43699902
N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide
CID 162764866
2-chloro-N-[3-[2-(1-hydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrimidine-5-carboxamide
CID 177153017
5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methylpyridin-2-amine
CID 58507946
(E,2E)-N-[3-(5-cyano-6-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-5-fluoro-4,5-dimethyl-2-[(methylideneamino)methylidene]hex-3-enamide
CID 139435426
N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90456804
1-[4-(2-methyl-3-pyridinyl)-6-morpholin-4-yl-2-pyridinyl]azetidin-3-ol
CID 151287061

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide?
The IUPAC name of (2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide (CID 134379493) is (2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide?
The canonical SMILES for (2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide is C=C/C=C(\C=C(/C)C(F)F)C(=O)Nc1cnc(C)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)c2)c1.
What is the InChIKey of (2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide?
The InChIKey is KXXLBGKXDRGXGZ-LDEYLQGGSA-N. The full InChI is InChI=1S/C28H33F2N5O3/c1-4-5-21(14-19(2)27(29)30)28(36)32-23-17-24(20(3)31-18-23)22-15-25(34-6-10-37-11-7-34)33-26(16-22)35-8-12-38-13-9-35/h4-5,14-18,27H,1,6-13H2,2-3H3,(H,32,36)/b19-14+,21-5+.
What are the key properties of (2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide?
(2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide has a molecular weight of 525.60 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3,3-difluoro-2-methylprop-1-enyl]-N-[5-(2,6-dimorpholin-4-yl-4-pyridinyl)-6-methyl-3-pyridinyl]penta-2,4-dienamide is sourced from PubChem (CID 134379493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).