(E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C22H29FN8O — CID 137307709

IUPAC(E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCN(C/C(N)=C/C=C\N)CC1
InChIInChI=1S/C22H29FN8O/c23-16-3-5-18(6-4-16)30-20(27)19(21(28)32)14-29-22(7-11-25)8-12-31(13-9-22)15-17(26)2-1-10-24/h1-6,10,14,29H,7-9,12-13,15,24,26H2,(H2,27,30)(H2,28,32)/b10-1-,17-2-,19-14+
InChIKeyUZIMUCIPHSLQLG-BYYQOOPCSA-N
MW440.53 g/mol
LogP0.84
Rot. Bonds9

About (E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307709) has the molecular formula C22H29FN8O and a molecular weight of 440.53 g/mol. Its IUPAC name is (E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307709
Molecular FormulaC22H29FN8O
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Name(E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCN(C/C(N)=C/C=C\N)CC1
InChIInChI=1S/C22H29FN8O/c23-16-3-5-18(6-4-16)30-20(27)19(21(28)32)14-29-22(7-11-25)8-12-31(13-9-22)15-17(26)2-1-10-24/h1-6,10,14,29H,7-9,12-13,15,24,26H2,(H2,27,30)(H2,28,32)/b10-1-,17-2-,19-14+
InChIKeyUZIMUCIPHSLQLG-BYYQOOPCSA-N
XLogP0.84
TPSA172.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 50.84
H-Bond Donors ≤ 55
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307709) is (E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is N#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCN(C/C(N)=C/C=C\N)CC1.
What is the InChIKey of (E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is UZIMUCIPHSLQLG-BYYQOOPCSA-N. The full InChI is InChI=1S/C22H29FN8O/c23-16-3-5-18(6-4-16)30-20(27)19(21(28)32)14-29-22(7-11-25)8-12-31(13-9-22)15-17(26)2-1-10-24/h1-6,10,14,29H,7-9,12-13,15,24,26H2,(H2,27,30)(H2,28,32)/b10-1-,17-2-,19-14+.
What are the key properties of (E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 440.53 g/mol, XLogP of 0.84, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(cyanomethyl)-1-[(2Z,4Z)-2,5-diaminopenta-2,4-dienyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).