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

C32H47FN6O3S — CID 172558005

IUPACN-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
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC(C2CCN(CC3CCC(NS(C)=O)CC3)CC2)C1)C(C)C
InChIInChI=1S/C32H47FN6O3S/c1-5-39(22(2)3)32(40)28-16-26(33)8-11-29(28)42-30-17-34-21-35-31(30)38-19-25(20-38)24-12-14-37(15-13-24)18-23-6-9-27(10-7-23)36-43(4)41/h8,11,16-17,21-25,27,36H,5-7,9-10,12-15,18-20H2,1-4H3
InChIKeySYKXZNNHUYRXMJ-UHFFFAOYSA-N
MW614.83 g/mol
LogP4.87
Rot. Bonds11

About 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

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 (PubChem CID 172558005) has the molecular formula C32H47FN6O3S and a molecular weight of 614.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID172558005
Molecular FormulaC32H47FN6O3S
Molecular Weight614.83 g/mol
Exact Mass614.34
IUPAC NameN-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
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC(C2CCN(CC3CCC(NS(C)=O)CC3)CC2)C1)C(C)C
InChIInChI=1S/C32H47FN6O3S/c1-5-39(22(2)3)32(40)28-16-26(33)8-11-29(28)42-30-17-34-21-35-31(30)38-19-25(20-38)24-12-14-37(15-13-24)18-23-6-9-27(10-7-23)36-43(4)41/h8,11,16-17,21-25,27,36H,5-7,9-10,12-15,18-20H2,1-4H3
InChIKeySYKXZNNHUYRXMJ-UHFFFAOYSA-N
XLogP4.87
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.83
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC(C2CCN(CC3CCC(NS(C)=O)CC3)CC2)C1)C(C)C.
What is the InChIKey of 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?
The InChIKey is SYKXZNNHUYRXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47FN6O3S/c1-5-39(22(2)3)32(40)28-16-26(33)8-11-29(28)42-30-17-34-21-35-31(30)38-19-25(20-38)24-12-14-37(15-13-24)18-23-6-9-27(10-7-23)36-43(4)41/h8,11,16-17,21-25,27,36H,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-(methanesulfinamido)cyclohexyl]methyl]piperidin-4-yl]azetidin-1-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
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 has a molecular weight of 614.83 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172558005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).