N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide

C23H20F2N4O5S — CID 24886582

IUPACN-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide
SMILESCN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C23H20F2N4O5S/c1-29(14-26)22(31)19(28-21(30)17-10-15-6-2-4-8-18(15)27-11-17)13-35(32,33)12-16-7-3-5-9-20(16)34-23(24)25/h2-11,19,23H,12-13H2,1H3,(H,28,30)/t19-/m0/s1
InChIKeyBXNRQOGSWOJVIT-IBGZPJMESA-N
MW502.50 g/mol
LogP2.49
Rot. Bonds9

About N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide

N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide (PubChem CID 24886582) has the molecular formula C23H20F2N4O5S and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide
PubChem CID24886582
Molecular FormulaC23H20F2N4O5S
Molecular Weight502.50 g/mol
Exact Mass502.11
IUPAC NameN-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide
SMILESCN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C23H20F2N4O5S/c1-29(14-26)22(31)19(28-21(30)17-10-15-6-2-4-8-18(15)27-11-17)13-35(32,33)12-16-7-3-5-9-20(16)34-23(24)25/h2-11,19,23H,12-13H2,1H3,(H,28,30)/t19-/m0/s1
InChIKeyBXNRQOGSWOJVIT-IBGZPJMESA-N
XLogP2.49
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide (CID 24886582) is N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide is CN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)c1cnc2ccccc2c1.
What is the InChIKey of N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide?
The InChIKey is BXNRQOGSWOJVIT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20F2N4O5S/c1-29(14-26)22(31)19(28-21(30)17-10-15-6-2-4-8-18(15)27-11-17)13-35(32,33)12-16-7-3-5-9-20(16)34-23(24)25/h2-11,19,23H,12-13H2,1H3,(H,28,30)/t19-/m0/s1.
What are the key properties of N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide?
N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide is sourced from PubChem (CID 24886582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).