4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide

C27H36FN5O6S — CID 165122017

IUPAC4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
SMILESCOc1cc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cc2)cnc1S(=O)(=O)NC1CCN(C)CC1
InChIInChI=1S/C27H36FN5O6S/c1-33-11-7-21(8-12-33)32-40(36,37)27-24(38-2)16-22(17-29-27)30-26(35)23(15-18-9-13-39-14-10-18)31-25(34)19-3-5-20(28)6-4-19/h3-6,16-18,21,23,32H,7-15H2,1-2H3,(H,30,35)(H,31,34)/t23-/m0/s1
InChIKeyJPQTZJVZTIJOME-QHCPKHFHSA-N
MW577.68 g/mol
LogP2.16
Rot. Bonds10

About 4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide

4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 165122017) has the molecular formula C27H36FN5O6S and a molecular weight of 577.68 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
PubChem CID165122017
Molecular FormulaC27H36FN5O6S
Molecular Weight577.68 g/mol
Exact Mass577.24
IUPAC Name4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
SMILESCOc1cc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cc2)cnc1S(=O)(=O)NC1CCN(C)CC1
InChIInChI=1S/C27H36FN5O6S/c1-33-11-7-21(8-12-33)32-40(36,37)27-24(38-2)16-22(17-29-27)30-26(35)23(15-18-9-13-39-14-10-18)31-25(34)19-3-5-20(28)6-4-19/h3-6,16-18,21,23,32H,7-15H2,1-2H3,(H,30,35)(H,31,34)/t23-/m0/s1
InChIKeyJPQTZJVZTIJOME-QHCPKHFHSA-N
XLogP2.16
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 165122341
4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 176733528
N-[(2S)-1-[4-(tert-butylsulfamoyl)-2-chloro-5-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 165122401
4-fluoro-N-[(2S)-1-[4-[(4-methoxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
CID 176733540
4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
CID 176733565
4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide
CID 176733551
4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
CID 165122442
5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide
CID 176733580
4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
CID 165122267
4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167693026
4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3R)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide;4-fluoro-N-[(2S)-4-[3-methoxy-4-[[(3S)-oxolan-3-yl]sulfamoyl]phenyl]-3-oxo-1-phenylbutan-2-yl]benzamide
CID 167702241
N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide
CID 174206735

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide (CID 165122017) is 4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide is COc1cc(NC(=O)[C@H](CC2CCOCC2)NC(=O)c2ccc(F)cc2)cnc1S(=O)(=O)NC1CCN(C)CC1.
What is the InChIKey of 4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide?
The InChIKey is JPQTZJVZTIJOME-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36FN5O6S/c1-33-11-7-21(8-12-33)32-40(36,37)27-24(38-2)16-22(17-29-27)30-26(35)23(15-18-9-13-39-14-10-18)31-25(34)19-3-5-20(28)6-4-19/h3-6,16-18,21,23,32H,7-15H2,1-2H3,(H,30,35)(H,31,34)/t23-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide?
4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 577.68 g/mol, XLogP of 2.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 165122017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).