(3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide

C24H32F3N5O4S — CID 167180233

IUPAC(3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide
SMILESC[C@H](C(=O)N[C@H](C)c1ccc(C(C)(F)F)cc1F)N(C)C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(C#N)C2)C1
InChIInChI=1S/C24H32F3N5O4S/c1-15(20-8-7-19(10-21(20)25)24(3,26)27)29-22(33)16(2)30(4)23(34)18-6-5-9-31(14-18)37(35,36)32-12-17(11-28)13-32/h7-8,10,15-18H,5-6,9,12-14H2,1-4H3,(H,29,33)/t15-,16-,18+/m1/s1
InChIKeyUFELSLDNXACEIE-NUJGCVRESA-N
MW543.61 g/mol
LogP2.37
Rot. Bonds8

About (3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide

(3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 167180233) has the molecular formula C24H32F3N5O4S and a molecular weight of 543.61 g/mol. Its IUPAC name is (3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide
PubChem CID167180233
Molecular FormulaC24H32F3N5O4S
Molecular Weight543.61 g/mol
Exact Mass543.21
IUPAC Name(3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide
SMILESC[C@H](C(=O)N[C@H](C)c1ccc(C(C)(F)F)cc1F)N(C)C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(C#N)C2)C1
InChIInChI=1S/C24H32F3N5O4S/c1-15(20-8-7-19(10-21(20)25)24(3,26)27)29-22(33)16(2)30(4)23(34)18-6-5-9-31(14-18)37(35,36)32-12-17(11-28)13-32/h7-8,10,15-18H,5-6,9,12-14H2,1-4H3,(H,29,33)/t15-,16-,18+/m1/s1
InChIKeyUFELSLDNXACEIE-NUJGCVRESA-N
XLogP2.37
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.61
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]cyclopentane-1-carboxamide
CID 162779722
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 154606411
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-1-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 138471389
N-[1-(4-methylphenyl)ethyl]formamide;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile;hydroiodide
CID 142545036
(3R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 93488028
N-[1-(2,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43012696
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138466768
N-[(1R)-1-(4-methylphenyl)ethyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
CID 142544990
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]formamide;molecular hydrogen;1-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylazetidine-3-carbonitrile
CID 142545164
(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 138466684
(3R)-1-(dimethylsulfamoyl)-N-[(1S)-1-(2-methylphenyl)ethyl]piperidine-3-carboxamide
CID 95877697
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1-methylsulfonylpiperidine-3-carboxamide
CID 47024530

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide (CID 167180233) is (3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide is C[C@H](C(=O)N[C@H](C)c1ccc(C(C)(F)F)cc1F)N(C)C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(C#N)C2)C1.
What is the InChIKey of (3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is UFELSLDNXACEIE-NUJGCVRESA-N. The full InChI is InChI=1S/C24H32F3N5O4S/c1-15(20-8-7-19(10-21(20)25)24(3,26)27)29-22(33)16(2)30(4)23(34)18-6-5-9-31(14-18)37(35,36)32-12-17(11-28)13-32/h7-8,10,15-18H,5-6,9,12-14H2,1-4H3,(H,29,33)/t15-,16-,18+/m1/s1.
What are the key properties of (3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide?
(3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 543.61 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-cyanoazetidin-1-yl)sulfonyl-N-[(2R)-1-[[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-1-oxopropan-2-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 167180233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).