(E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C23H30FN7O2 — CID 137307594

IUPAC(E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(N2CCN(C=O)CC2)CC1
InChIInChI=1S/C23H30FN7O2/c24-17-1-3-18(4-2-17)29-21(26)20(22(27)33)15-28-23(9-10-25)7-5-19(6-8-23)31-13-11-30(16-32)12-14-31/h1-4,15-16,19,28H,5-9,11-14H2,(H2,26,29)(H2,27,33)/b20-15+
InChIKeySONFAUMGCXLZKS-HMMYKYKNSA-N
MW455.54 g/mol
LogP1.14
Rot. Bonds8

About (E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307594) has the molecular formula C23H30FN7O2 and a molecular weight of 455.54 g/mol. Its IUPAC name is (E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307594
Molecular FormulaC23H30FN7O2
Molecular Weight455.54 g/mol
Exact Mass455.24
IUPAC Name(E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(N2CCN(C=O)CC2)CC1
InChIInChI=1S/C23H30FN7O2/c24-17-1-3-18(4-2-17)29-21(26)20(22(27)33)15-28-23(9-10-25)7-5-19(6-8-23)31-13-11-30(16-32)12-14-31/h1-4,15-16,19,28H,5-9,11-14H2,(H2,26,29)(H2,27,33)/b20-15+
InChIKeySONFAUMGCXLZKS-HMMYKYKNSA-N
XLogP1.14
TPSA140.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307594) is (E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is N#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(N2CCN(C=O)CC2)CC1.
What is the InChIKey of (E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is SONFAUMGCXLZKS-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H30FN7O2/c24-17-1-3-18(4-2-17)29-21(26)20(22(27)33)15-28-23(9-10-25)7-5-19(6-8-23)31-13-11-30(16-32)12-14-31/h1-4,15-16,19,28H,5-9,11-14H2,(H2,26,29)(H2,27,33)/b20-15+.
What are the key properties of (E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 455.54 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-(cyanomethyl)-4-(4-formylpiperazin-1-yl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).