(2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide

C23H23F4N7O3 — CID 138690572

IUPAC(2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide
SMILESC=NN1C=CC=N/C1=C(/C)C(=O)Nc1cn(CC(=O)N(C)C)nc1-c1cc(C(F)F)ccc1OC(F)F
InChIInChI=1S/C23H23F4N7O3/c1-13(21-29-8-5-9-34(21)28-2)22(36)30-16-11-33(12-18(35)32(3)4)31-19(16)15-10-14(20(24)25)6-7-17(15)37-23(26)27/h5-11,20,23H,2,12H2,1,3-4H3,(H,30,36)/b21-13+
InChIKeyJRMPQTFLAVJFQJ-FYJGNVAPSA-N
MW521.48 g/mol
LogP3.86
Rot. Bonds9

About (2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide

(2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide (PubChem CID 138690572) has the molecular formula C23H23F4N7O3 and a molecular weight of 521.48 g/mol. Its IUPAC name is (2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide.

Molecular Properties

Compound Name(2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide
PubChem CID138690572
Molecular FormulaC23H23F4N7O3
Molecular Weight521.48 g/mol
Exact Mass521.18
IUPAC Name(2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide
SMILESC=NN1C=CC=N/C1=C(/C)C(=O)Nc1cn(CC(=O)N(C)C)nc1-c1cc(C(F)F)ccc1OC(F)F
InChIInChI=1S/C23H23F4N7O3/c1-13(21-29-8-5-9-34(21)28-2)22(36)30-16-11-33(12-18(35)32(3)4)31-19(16)15-10-14(20(24)25)6-7-17(15)37-23(26)27/h5-11,20,23H,2,12H2,1,3-4H3,(H,30,36)/b21-13+
InChIKeyJRMPQTFLAVJFQJ-FYJGNVAPSA-N
XLogP3.86
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide 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

US10093650, Example 15
CID 136970063
US10093650, Example 9
CID 136970067
US10093650, Example 6
CID 137477503
N-[2-[3-(2-methoxyphenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155519785
N-[2-[3-(4-methoxyphenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155566254
1-(1-methyl-5-phenyl-1H-pyrazol-4-yl)-3-[2-(trifluoromethoxy) benzyl]urea
CID 117967938
2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
CID 24791791
N-(1-ethyl-3-methylpyrazol-4-yl)-2-[4-(2-methylphenoxy)piperidin-1-yl]acetamide
CID 46979405
N-(1,3-dimethylpyrazol-4-yl)-2-[4-(2-methylphenoxy)piperidin-1-yl]acetamide
CID 46981177
N-(1,5-dimethylpyrazol-4-yl)-2-[4-(2-methylphenoxy)piperidin-1-yl]acetamide
CID 46981184
1-(4-methoxybenzyl)-3-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)urea
CID 71808084
4-[(4-Methoxyphenyl)methylamino]-5-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 73507858

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide?
The IUPAC name of (2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide (CID 138690572) is (2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide.
What is the SMILES notation for (2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide?
The canonical SMILES for (2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide is C=NN1C=CC=N/C1=C(/C)C(=O)Nc1cn(CC(=O)N(C)C)nc1-c1cc(C(F)F)ccc1OC(F)F.
What is the InChIKey of (2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide?
The InChIKey is JRMPQTFLAVJFQJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H23F4N7O3/c1-13(21-29-8-5-9-34(21)28-2)22(36)30-16-11-33(12-18(35)32(3)4)31-19(16)15-10-14(20(24)25)6-7-17(15)37-23(26)27/h5-11,20,23H,2,12H2,1,3-4H3,(H,30,36)/b21-13+.
What are the key properties of (2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide?
(2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide has a molecular weight of 521.48 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide is sourced from PubChem (CID 138690572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).