2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide

C33H35FN6O5S — CID 66814037

IUPAC2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide
SMILESCc1cccc(N(C(=O)Nc2ccc(F)c(C(N)=O)c2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)nc3)CC2)c1
InChIInChI=1S/C33H35FN6O5S/c1-22-4-3-5-27(18-22)40(33(42)37-25-9-12-30(34)29(19-25)32(35)41)26-14-16-39(17-15-26)21-23-6-13-31(36-20-23)45-28-10-7-24(8-11-28)38-46(2,43)44/h3-13,18-20,26,38H,14-17,21H2,1-2H3,(H2,35,41)(H,37,42)
InChIKeyXKVHFSIPVCAILU-UHFFFAOYSA-N
MW646.75 g/mol
LogP5.49
Rot. Bonds10

About 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide

2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide (PubChem CID 66814037) has the molecular formula C33H35FN6O5S and a molecular weight of 646.75 g/mol. Its IUPAC name is 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide
PubChem CID66814037
Molecular FormulaC33H35FN6O5S
Molecular Weight646.75 g/mol
Exact Mass646.24
IUPAC Name2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide
SMILESCc1cccc(N(C(=O)Nc2ccc(F)c(C(N)=O)c2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)nc3)CC2)c1
InChIInChI=1S/C33H35FN6O5S/c1-22-4-3-5-27(18-22)40(33(42)37-25-9-12-30(34)29(19-25)32(35)41)26-14-16-39(17-15-26)21-23-6-13-31(36-20-23)45-28-10-7-24(8-11-28)38-46(2,43)44/h3-13,18-20,26,38H,14-17,21H2,1-2H3,(H2,35,41)(H,37,42)
InChIKeyXKVHFSIPVCAILU-UHFFFAOYSA-N
XLogP5.49
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(3-Fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide
CID 42605632
5-[[[1-[[2-Cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide
CID 57392894
2,4-Difluoro-5-[[(2-fluorophenyl)methyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
CID 57392808
2,4-Difluoro-5-({[(1-{[2-methyl-6-({4-[(methylsulfonyl)amino]phenyl}oxy)-3-pyridinyl]methyl}-4-piperidinyl)(3-fluorophenyl)amino]carbonyl}amino)benzamide
CID 57394529
2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(4-methylsulfonylphenoxy)-3-pyridyl]methyl]-4-piperidyl]-2-oxo-4-phenyl-imidazolidin-1-yl]benzamide
CID 57394530
2,4-difluoro-5-[(4R)-3-[1-[[6-[4-[2-(isopropylamino)-2-oxo-ethyl]phenoxy]-2-methyl-3-pyridyl]methyl]-4-piperidyl]-2-oxo-4-phenyl-imidazolidin-1-yl]benzamide
CID 57394532
5-[[(3-Fluorophenyl)-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]pyridine-2-carboxamide
CID 57394634
5-[[[1-[[6-[2-Fluoro-4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]pyridine-2-carboxamide
CID 57399834
2,4-difluoro-5-[(4R)-3-[1-[[6-(2-fluoro-4-methylsulfonyl-phenoxy)-2-methyl-3-pyridyl]methyl]-4-piperidyl]-2-oxo-4-phenyl-imidazolidin-1-yl]benzamide
CID 57401496
3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide
CID 44532684
3-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-[2-(4-propylpiperazin-1-yl)ethyl]benzamide
CID 44532685
5-[[(3-Fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-3-methylpyridine-2-carboxamide
CID 54753799

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide?
The IUPAC name of 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide (CID 66814037) is 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide.
What is the SMILES notation for 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide?
The canonical SMILES for 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide is Cc1cccc(N(C(=O)Nc2ccc(F)c(C(N)=O)c2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)nc3)CC2)c1.
What is the InChIKey of 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide?
The InChIKey is XKVHFSIPVCAILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O5S/c1-22-4-3-5-27(18-22)40(33(42)37-25-9-12-30(34)29(19-25)32(35)41)26-14-16-39(17-15-26)21-23-6-13-31(36-20-23)45-28-10-7-24(8-11-28)38-46(2,43)44/h3-13,18-20,26,38H,14-17,21H2,1-2H3,(H2,35,41)(H,37,42).
What are the key properties of 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide?
2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide has a molecular weight of 646.75 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-methylphenyl)carbamoyl]amino]benzamide is sourced from PubChem (CID 66814037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).