N-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide

C30H33F2N5O4S — CID 10304095

IUPACN-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide
SMILESCC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](CCCc1ccc(N)cn1)C(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C30H33F2N5O4S/c1-20(38)35-28-25(21-7-3-2-4-8-21)10-6-12-27(28)42(40,41)36-26(11-5-9-24-14-13-23(33)19-34-24)30(39)37-17-15-22(16-18-37)29(31)32/h2-4,6-8,10,12-14,19,26,36H,5,9,11,15-18,33H2,1H3,(H,35,38)/t26-/m0/s1
InChIKeyCZDGBCPZABMRBF-SANMLTNESA-N
MW597.69 g/mol
LogP4.73
Rot. Bonds10

About N-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide

N-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide (PubChem CID 10304095) has the molecular formula C30H33F2N5O4S and a molecular weight of 597.69 g/mol. Its IUPAC name is N-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide
PubChem CID10304095
Molecular FormulaC30H33F2N5O4S
Molecular Weight597.69 g/mol
Exact Mass597.22
IUPAC NameN-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide
SMILESCC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](CCCc1ccc(N)cn1)C(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C30H33F2N5O4S/c1-20(38)35-28-25(21-7-3-2-4-8-21)10-6-12-27(28)42(40,41)36-26(11-5-9-24-14-13-23(33)19-34-24)30(39)37-17-15-22(16-18-37)29(31)32/h2-4,6-8,10,12-14,19,26,36H,5,9,11,15-18,33H2,1H3,(H,35,38)/t26-/m0/s1
InChIKeyCZDGBCPZABMRBF-SANMLTNESA-N
XLogP4.73
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide?
The IUPAC name of N-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide (CID 10304095) is N-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide.
What is the SMILES notation for N-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide?
The canonical SMILES for N-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide is CC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](CCCc1ccc(N)cn1)C(=O)N1CCC(=C(F)F)CC1.
What is the InChIKey of N-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide?
The InChIKey is CZDGBCPZABMRBF-SANMLTNESA-N. The full InChI is InChI=1S/C30H33F2N5O4S/c1-20(38)35-28-25(21-7-3-2-4-8-21)10-6-12-27(28)42(40,41)36-26(11-5-9-24-14-13-23(33)19-34-24)30(39)37-17-15-22(16-18-37)29(31)32/h2-4,6-8,10,12-14,19,26,36H,5,9,11,15-18,33H2,1H3,(H,35,38)/t26-/m0/s1.
What are the key properties of N-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide?
N-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide has a molecular weight of 597.69 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-5-(5-amino-2-pyridinyl)-1-[4-(difluoromethylidene)piperidin-1-yl]-1-oxopentan-2-yl]sulfamoyl]-6-phenylphenyl]acetamide is sourced from PubChem (CID 10304095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).