N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide

C32H45FN6O4S — CID 172557980

IUPACN-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC(=C2CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C
InChIInChI=1S/C32H45FN6O4S/c1-5-39(22(2)3)32(40)28-16-26(33)8-11-29(28)43-30-17-34-21-35-31(30)38-19-25(20-38)24-12-14-37(15-13-24)18-23-6-9-27(10-7-23)36-44(4,41)42/h8,11,16-17,21-23,27,36H,5-7,9-10,12-15,18-20H2,1-4H3
InChIKeyWDLDHVVEPLITJM-UHFFFAOYSA-N
MW628.82 g/mol
LogP4.60
Rot. Bonds10

About N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide

N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (PubChem CID 172557980) has the molecular formula C32H45FN6O4S and a molecular weight of 628.82 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
PubChem CID172557980
Molecular FormulaC32H45FN6O4S
Molecular Weight628.82 g/mol
Exact Mass628.32
IUPAC NameN-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC(=C2CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C
InChIInChI=1S/C32H45FN6O4S/c1-5-39(22(2)3)32(40)28-16-26(33)8-11-29(28)43-30-17-34-21-35-31(30)38-19-25(20-38)24-12-14-37(15-13-24)18-23-6-9-27(10-7-23)36-44(4,41)42/h8,11,16-17,21-23,27,36H,5-7,9-10,12-15,18-20H2,1-4H3
InChIKeyWDLDHVVEPLITJM-UHFFFAOYSA-N
XLogP4.60
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.82
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide 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

N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid
CID 138611785
N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;hydrochloride
CID 138611777
N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfinamido)cyclohexyl]methyl]piperidin-4-yl]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 172558005
N-ethyl-2-[4-[(3S)-3-[[6-(ethylsulfonylamino)-2-azaspiro[3.3]heptan-2-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 172794202
[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]methyl carbamate
CID 175525188
N-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 166131438
[4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate
CID 175525204
2-[4-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 167204893
[(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid
CID 175831538
N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 167205868
2-[4-[(3S)-3-[[4-[(ethylsulfonylamino)methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 166150720
2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 166150738

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
The IUPAC name of N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (CID 172557980) is N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC(=C2CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C.
What is the InChIKey of N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
The InChIKey is WDLDHVVEPLITJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN6O4S/c1-5-39(22(2)3)32(40)28-16-26(33)8-11-29(28)43-30-17-34-21-35-31(30)38-19-25(20-38)24-12-14-37(15-13-24)18-23-6-9-27(10-7-23)36-44(4,41)42/h8,11,16-17,21-23,27,36H,5-7,9-10,12-15,18-20H2,1-4H3.
What are the key properties of N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide has a molecular weight of 628.82 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-2-[4-[3-[1-[[4-(methanesulfonamido)cyclohexyl]methyl]piperidin-4-ylidene]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 172557980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).