(2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide

C31H30ClF2N7O4 — CID 118533468

IUPAC(2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide
SMILESC=C(N)/C(C(=O)Nc1cn(CC(=O)N2CCC(Oc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1/N=CC=CN1
InChIInChI=1S/C31H30ClF2N7O4/c1-19(35)27(29-36-12-5-13-37-29)30(43)38-24-17-41(39-28(24)23-16-20(32)8-9-25(23)45-31(33)34)18-26(42)40-14-10-22(11-15-40)44-21-6-3-2-4-7-21/h2-9,12-13,16-17,22,31,36H,1,10-11,14-15,18,35H2,(H,38,43)/b29-27-
InChIKeyOIXRXXGMYAOLJC-OHYPFYFLSA-N
MW638.08 g/mol
LogP4.69
Rot. Bonds10

About (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide

(2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide (PubChem CID 118533468) has the molecular formula C31H30ClF2N7O4 and a molecular weight of 638.08 g/mol. Its IUPAC name is (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide.

Molecular Properties

Compound Name(2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide
PubChem CID118533468
Molecular FormulaC31H30ClF2N7O4
Molecular Weight638.08 g/mol
Exact Mass637.20
IUPAC Name(2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide
SMILESC=C(N)/C(C(=O)Nc1cn(CC(=O)N2CCC(Oc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1/N=CC=CN1
InChIInChI=1S/C31H30ClF2N7O4/c1-19(35)27(29-36-12-5-13-37-29)30(43)38-24-17-41(39-28(24)23-16-20(32)8-9-25(23)45-31(33)34)18-26(42)40-14-10-22(11-15-40)44-21-6-3-2-4-7-21/h2-9,12-13,16-17,22,31,36H,1,10-11,14-15,18,35H2,(H,38,43)/b29-27-
InChIKeyOIXRXXGMYAOLJC-OHYPFYFLSA-N
XLogP4.69
TPSA136.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.08
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
CID 137158490
2-(4-chloro-2-fluoroanilino)-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 23582826
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetamide
CID 24816021
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-2-(4-fluoroanilino)acetamide
CID 24816106
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetamide
CID 24816180
1-{[2-(Butyloxy)-5-chlorophenyl]methyl}-N-(2,6-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 49763690
1-{[5-Chloro-2-(propyloxy)phenyl]methyl}-N-(2,6-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 49763807
1-({5-chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-N-(2,6-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 58083517
1-({5-Chloro-2-[(cyclohexylmethyl)oxy]phenyl}methyl)-N-(2,6-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 66725332
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2-fluorophenyl)pyrazole-3-carboxamide
CID 66725336
1-({5-Chloro-2-[(2-phenylethyl)oxy]phenyl}methyl)-N-(2,6-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 66725346
1-({5-Chloro-2-[(1-methylethyl)oxy]phenyl}methyl)-N-(2,6-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 66725523

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide?
The IUPAC name of (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide (CID 118533468) is (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide.
What is the SMILES notation for (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide?
The canonical SMILES for (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide is C=C(N)/C(C(=O)Nc1cn(CC(=O)N2CCC(Oc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1/N=CC=CN1.
What is the InChIKey of (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide?
The InChIKey is OIXRXXGMYAOLJC-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H30ClF2N7O4/c1-19(35)27(29-36-12-5-13-37-29)30(43)38-24-17-41(39-28(24)23-16-20(32)8-9-25(23)45-31(33)34)18-26(42)40-14-10-22(11-15-40)44-21-6-3-2-4-7-21/h2-9,12-13,16-17,22,31,36H,1,10-11,14-15,18,35H2,(H,38,43)/b29-27-.
What are the key properties of (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide?
(2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide has a molecular weight of 638.08 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-(4-phenoxypiperidin-1-yl)ethyl]pyrazol-4-yl]-2-(1H-pyrimidin-2-ylidene)but-3-enamide is sourced from PubChem (CID 118533468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).