(2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide

C27H32F2N6O4 — CID 144962921

IUPAC(2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide
SMILESC=C/C=N\C(NC)=C(\C=C)C(=O)Nc1cn(CC(=O)N2CCC(O)CC2)nc1-c1cc(C)ccc1OC(F)F
InChIInChI=1S/C27H32F2N6O4/c1-5-11-31-25(30-4)19(6-2)26(38)32-21-15-35(16-23(37)34-12-9-18(36)10-13-34)33-24(21)20-14-17(3)7-8-22(20)39-27(28)29/h5-8,11,14-15,18,27,30,36H,1-2,9-10,12-13,16H2,3-4H3,(H,32,38)/b25-19-,31-11-
InChIKeyYUQUHSOTXDZXHR-JRAGIJKQSA-N
MW542.59 g/mol
LogP3.26
Rot. Bonds11

About (2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide

(2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide (PubChem CID 144962921) has the molecular formula C27H32F2N6O4 and a molecular weight of 542.59 g/mol. Its IUPAC name is (2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide.

Molecular Properties

Compound Name(2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide
PubChem CID144962921
Molecular FormulaC27H32F2N6O4
Molecular Weight542.59 g/mol
Exact Mass542.25
IUPAC Name(2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide
SMILESC=C/C=N\C(NC)=C(\C=C)C(=O)Nc1cn(CC(=O)N2CCC(O)CC2)nc1-c1cc(C)ccc1OC(F)F
InChIInChI=1S/C27H32F2N6O4/c1-5-11-31-25(30-4)19(6-2)26(38)32-21-15-35(16-23(37)34-12-9-18(36)10-13-34)33-24(21)20-14-17(3)7-8-22(20)39-27(28)29/h5-8,11,14-15,18,27,30,36H,1-2,9-10,12-13,16H2,3-4H3,(H,32,38)/b25-19-,31-11-
InChIKeyYUQUHSOTXDZXHR-JRAGIJKQSA-N
XLogP3.26
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide?
The IUPAC name of (2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide (CID 144962921) is (2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide.
What is the SMILES notation for (2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide?
The canonical SMILES for (2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide is C=C/C=N\C(NC)=C(\C=C)C(=O)Nc1cn(CC(=O)N2CCC(O)CC2)nc1-c1cc(C)ccc1OC(F)F.
What is the InChIKey of (2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide?
The InChIKey is YUQUHSOTXDZXHR-JRAGIJKQSA-N. The full InChI is InChI=1S/C27H32F2N6O4/c1-5-11-31-25(30-4)19(6-2)26(38)32-21-15-35(16-23(37)34-12-9-18(36)10-13-34)33-24(21)20-14-17(3)7-8-22(20)39-27(28)29/h5-8,11,14-15,18,27,30,36H,1-2,9-10,12-13,16H2,3-4H3,(H,32,38)/b25-19-,31-11-.
What are the key properties of (2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide?
(2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide has a molecular weight of 542.59 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-2-[methylamino-[(Z)-prop-2-enylideneamino]methylidene]but-3-enamide is sourced from PubChem (CID 144962921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).