(E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

C22H27F3N6O2S — CID 137176782

IUPAC(E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1CC(N2CCCC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N6O2S/c23-22(24,25)34(33)17-6-3-15(4-7-17)30-20(27)18(21(28)32)13-29-19-8-5-16(11-14(19)12-26)31-9-1-2-10-31/h3-4,6-7,13-14,16,19,29H,1-2,5,8-11H2,(H2,27,30)(H2,28,32)/b18-13+/t14?,16?,19-,34?/m0/s1
InChIKeyGTBOBFYFLZXTFG-XZRARKBVSA-N
MW496.56 g/mol
LogP2.42
Rot. Bonds7

About (E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176782) has the molecular formula C22H27F3N6O2S and a molecular weight of 496.56 g/mol. Its IUPAC name is (E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176782
Molecular FormulaC22H27F3N6O2S
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Name(E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1CC(N2CCCC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N6O2S/c23-22(24,25)34(33)17-6-3-15(4-7-17)30-20(27)18(21(28)32)13-29-19-8-5-16(11-14(19)12-26)31-9-1-2-10-31/h3-4,6-7,13-14,16,19,29H,1-2,5,8-11H2,(H2,27,30)(H2,28,32)/b18-13+/t14?,16?,19-,34?/m0/s1
InChIKeyGTBOBFYFLZXTFG-XZRARKBVSA-N
XLogP2.42
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

3-Amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123160846
1-[4-[2-(Fluoromethyl)pyrrolidin-1-yl]-2-methanimidoylcyclohexyl]-2-[4-(trifluoromethylsulfonyl)anilino]azet-1-ium-3-carboxamide
CID 123341112
3-Amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
CID 123575166
3-Amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123596442
3-Amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123656527
3-Amino-2-[[4-(3-fluoropyrrolidin-1-yl)-2-methylcyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123790604
3-Amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123841415
(2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide
CID 130284702
(E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176649
(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176662
(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176665
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176782) is (E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is N#CC1CC(N2CCCC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is GTBOBFYFLZXTFG-XZRARKBVSA-N. The full InChI is InChI=1S/C22H27F3N6O2S/c23-22(24,25)34(33)17-6-3-15(4-7-17)30-20(27)18(21(28)32)13-29-19-8-5-16(11-14(19)12-26)31-9-1-2-10-31/h3-4,6-7,13-14,16,19,29H,1-2,5,8-11H2,(H2,27,30)(H2,28,32)/b18-13+/t14?,16?,19-,34?/m0/s1.
What are the key properties of (E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 496.56 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S)-2-cyano-4-pyrrolidin-1-ylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).