(E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

C22H27F3N6O3S — CID 137176669

IUPAC(E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1CN([C@@H]2CC[C@H](N/C=C(C(N)=O)\C(N)=N\c3ccc(S(=O)(=O)C(F)(F)F)cc3)[C@@H](C#N)C2)C1
InChIInChI=1S/C22H27F3N6O3S/c1-13-11-31(12-13)16-4-7-19(14(8-16)9-26)29-10-18(21(28)32)20(27)30-15-2-5-17(6-3-15)35(33,34)22(23,24)25/h2-3,5-6,10,13-14,16,19,29H,4,7-8,11-12H2,1H3,(H2,27,30)(H2,28,32)/b18-10+/t14-,16-,19+/m1/s1
InChIKeyMHHNUYWJKMXXGV-QJNBMHPJSA-N
MW512.56 g/mol
LogP1.94
Rot. Bonds7

About (E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176669) has the molecular formula C22H27F3N6O3S and a molecular weight of 512.56 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176669
Molecular FormulaC22H27F3N6O3S
Molecular Weight512.56 g/mol
Exact Mass512.18
IUPAC Name(E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1CN([C@@H]2CC[C@H](N/C=C(C(N)=O)\C(N)=N\c3ccc(S(=O)(=O)C(F)(F)F)cc3)[C@@H](C#N)C2)C1
InChIInChI=1S/C22H27F3N6O3S/c1-13-11-31(12-13)16-4-7-19(14(8-16)9-26)29-10-18(21(28)32)20(27)30-15-2-5-17(6-3-15)35(33,34)22(23,24)25/h2-3,5-6,10,13-14,16,19,29H,4,7-8,11-12H2,1H3,(H2,27,30)(H2,28,32)/b18-10+/t14-,16-,19+/m1/s1
InChIKeyMHHNUYWJKMXXGV-QJNBMHPJSA-N
XLogP1.94
TPSA154.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176669) is (E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is CC1CN([C@@H]2CC[C@H](N/C=C(C(N)=O)\C(N)=N\c3ccc(S(=O)(=O)C(F)(F)F)cc3)[C@@H](C#N)C2)C1.
What is the InChIKey of (E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is MHHNUYWJKMXXGV-QJNBMHPJSA-N. The full InChI is InChI=1S/C22H27F3N6O3S/c1-13-11-31(12-13)16-4-7-19(14(8-16)9-26)29-10-18(21(28)32)20(27)30-15-2-5-17(6-3-15)35(33,34)22(23,24)25/h2-3,5-6,10,13-14,16,19,29H,4,7-8,11-12H2,1H3,(H2,27,30)(H2,28,32)/b18-10+/t14-,16-,19+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 512.56 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).