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

C22H26F4N6O3S — CID 137176684

IUPAC(E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1CC(N2CC[C@@H](F)C2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H26F4N6O3S/c23-14-7-8-32(12-14)16-3-6-19(13(9-16)10-27)30-11-18(21(29)33)20(28)31-15-1-4-17(5-2-15)36(34,35)22(24,25)26/h1-2,4-5,11,13-14,16,19,30H,3,6-9,12H2,(H2,28,31)(H2,29,33)/b18-11+/t13-,14-,16?,19+/m1/s1
InChIKeyNWZYLILPNNQQRS-CFLNFIJTSA-N
MW530.55 g/mol
LogP2.03
Rot. Bonds7

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

(E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176684) has the molecular formula C22H26F4N6O3S and a molecular weight of 530.55 g/mol. Its IUPAC name is (E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176684
Molecular FormulaC22H26F4N6O3S
Molecular Weight530.55 g/mol
Exact Mass530.17
IUPAC Name(E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1CC(N2CC[C@@H](F)C2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H26F4N6O3S/c23-14-7-8-32(12-14)16-3-6-19(13(9-16)10-27)30-11-18(21(29)33)20(28)31-15-1-4-17(5-2-15)36(34,35)22(24,25)26/h1-2,4-5,11,13-14,16,19,30H,3,6-9,12H2,(H2,28,31)(H2,29,33)/b18-11+/t13-,14-,16?,19+/m1/s1
InChIKeyNWZYLILPNNQQRS-CFLNFIJTSA-N
XLogP2.03
TPSA154.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 52.03
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)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176684) is (E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is N#C[C@H]1CC(N2CC[C@@H](F)C2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is NWZYLILPNNQQRS-CFLNFIJTSA-N. The full InChI is InChI=1S/C22H26F4N6O3S/c23-14-7-8-32(12-14)16-3-6-19(13(9-16)10-27)30-11-18(21(29)33)20(28)31-15-1-4-17(5-2-15)36(34,35)22(24,25)26/h1-2,4-5,11,13-14,16,19,30H,3,6-9,12H2,(H2,28,31)(H2,29,33)/b18-11+/t13-,14-,16?,19+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 530.55 g/mol, XLogP of 2.03, 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)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).