(2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide

C39H50FN7O3 — CID 144962914

IUPAC(2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide
SMILESC=C(N)/C(C(=O)Nc1cn(C2CCN(CCCCOCCc3ccc(C)cc3)CC2)nc1-c1cc(C)ccc1OC(C)F)=C1/N=CC=CN1C
InChIInChI=1S/C39H50FN7O3/c1-27-9-12-31(13-10-27)17-24-49-23-7-6-20-46-21-15-32(16-22-46)47-26-34(37(44-47)33-25-28(2)11-14-35(33)50-30(4)40)43-39(48)36(29(3)41)38-42-18-8-19-45(38)5/h8-14,18-19,25-26,30,32H,3,6-7,15-17,20-24,41H2,1-2,4-5H3,(H,43,48)/b38-36+
InChIKeySILJZSUSXUDPMQ-BSKJHSHCSA-N
MW683.87 g/mol
LogP6.69
Rot. Bonds15

About (2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide

(2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide (PubChem CID 144962914) has the molecular formula C39H50FN7O3 and a molecular weight of 683.87 g/mol. Its IUPAC name is (2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide.

Molecular Properties

Compound Name(2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide
PubChem CID144962914
Molecular FormulaC39H50FN7O3
Molecular Weight683.87 g/mol
Exact Mass683.40
IUPAC Name(2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide
SMILESC=C(N)/C(C(=O)Nc1cn(C2CCN(CCCCOCCc3ccc(C)cc3)CC2)nc1-c1cc(C)ccc1OC(C)F)=C1/N=CC=CN1C
InChIInChI=1S/C39H50FN7O3/c1-27-9-12-31(13-10-27)17-24-49-23-7-6-20-46-21-15-32(16-22-46)47-26-34(37(44-47)33-25-28(2)11-14-35(33)50-30(4)40)43-39(48)36(29(3)41)38-42-18-8-19-45(38)5/h8-14,18-19,25-26,30,32H,3,6-7,15-17,20-24,41H2,1-2,4-5H3,(H,43,48)/b38-36+
InChIKeySILJZSUSXUDPMQ-BSKJHSHCSA-N
XLogP6.69
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.87
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide?
The IUPAC name of (2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide (CID 144962914) is (2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide.
What is the SMILES notation for (2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide?
The canonical SMILES for (2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide is C=C(N)/C(C(=O)Nc1cn(C2CCN(CCCCOCCc3ccc(C)cc3)CC2)nc1-c1cc(C)ccc1OC(C)F)=C1/N=CC=CN1C.
What is the InChIKey of (2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide?
The InChIKey is SILJZSUSXUDPMQ-BSKJHSHCSA-N. The full InChI is InChI=1S/C39H50FN7O3/c1-27-9-12-31(13-10-27)17-24-49-23-7-6-20-46-21-15-32(16-22-46)47-26-34(37(44-47)33-25-28(2)11-14-35(33)50-30(4)40)43-39(48)36(29(3)41)38-42-18-8-19-45(38)5/h8-14,18-19,25-26,30,32H,3,6-7,15-17,20-24,41H2,1-2,4-5H3,(H,43,48)/b38-36+.
What are the key properties of (2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide?
(2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide has a molecular weight of 683.87 g/mol, XLogP of 6.69, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-amino-N-[3-[2-(1-fluoroethoxy)-5-methylphenyl]-1-[1-[4-[2-(4-methylphenyl)ethoxy]butyl]piperidin-4-yl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide is sourced from PubChem (CID 144962914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).