2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide

C31H38F2N6O5S — CID 11512990

IUPAC2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide
SMILESCCCCN(C(=O)Nc1cc(CC(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C31H38F2N6O5S/c1-3-4-13-39(31(41)36-28-16-22(17-29(34)40)26(32)18-27(28)33)24-11-14-38(15-12-24)20-21-5-10-30(35-19-21)44-25-8-6-23(7-9-25)37-45(2,42)43/h5-10,16,18-19,24,37H,3-4,11-15,17,20H2,1-2H3,(H2,34,40)(H,36,41)
InChIKeyUNXUDTFKLOZFMV-UHFFFAOYSA-N
MW644.75 g/mol
LogP4.85
Rot. Bonds13

About 2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide

2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide (PubChem CID 11512990) has the molecular formula C31H38F2N6O5S and a molecular weight of 644.75 g/mol. Its IUPAC name is 2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide.

Molecular Properties

Compound Name2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide
PubChem CID11512990
Molecular FormulaC31H38F2N6O5S
Molecular Weight644.75 g/mol
Exact Mass644.26
IUPAC Name2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide
SMILESCCCCN(C(=O)Nc1cc(CC(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C31H38F2N6O5S/c1-3-4-13-39(31(41)36-28-16-22(17-29(34)40)26(32)18-27(28)33)24-11-14-38(15-12-24)20-21-5-10-30(35-19-21)44-25-8-6-23(7-9-25)37-45(2,42)43/h5-10,16,18-19,24,37H,3-4,11-15,17,20H2,1-2H3,(H2,34,40)(H,36,41)
InChIKeyUNXUDTFKLOZFMV-UHFFFAOYSA-N
XLogP4.85
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.75
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide 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 2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide?
The IUPAC name of 2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide (CID 11512990) is 2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide.
What is the SMILES notation for 2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide?
The canonical SMILES for 2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide is CCCCN(C(=O)Nc1cc(CC(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1.
What is the InChIKey of 2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide?
The InChIKey is UNXUDTFKLOZFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N6O5S/c1-3-4-13-39(31(41)36-28-16-22(17-29(34)40)26(32)18-27(28)33)24-11-14-38(15-12-24)20-21-5-10-30(35-19-21)44-25-8-6-23(7-9-25)37-45(2,42)43/h5-10,16,18-19,24,37H,3-4,11-15,17,20H2,1-2H3,(H2,34,40)(H,36,41).
What are the key properties of 2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide?
2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide has a molecular weight of 644.75 g/mol, XLogP of 4.85, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide is sourced from PubChem (CID 11512990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).