(E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C20H25FN6O — CID 129199286

IUPAC(E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#C[C@@H]1CN(CC2CCC2)CCN1/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C20H25FN6O/c21-15-4-6-16(7-5-15)25-19(23)18(20(24)28)13-27-9-8-26(12-17(27)10-22)11-14-2-1-3-14/h4-7,13-14,17H,1-3,8-9,11-12H2,(H2,23,25)(H2,24,28)/b18-13+/t17-/m1/s1
InChIKeyLTOHBFWOIRXIJW-CLEQQJOVSA-N
MW384.46 g/mol
LogP1.49
Rot. Bonds6

About (E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 129199286) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is (E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID129199286
Molecular FormulaC20H25FN6O
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name(E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#C[C@@H]1CN(CC2CCC2)CCN1/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C20H25FN6O/c21-15-4-6-16(7-5-15)25-19(23)18(20(24)28)13-27-9-8-26(12-17(27)10-22)11-14-2-1-3-14/h4-7,13-14,17H,1-3,8-9,11-12H2,(H2,23,25)(H2,24,28)/b18-13+/t17-/m1/s1
InChIKeyLTOHBFWOIRXIJW-CLEQQJOVSA-N
XLogP1.49
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 129199286) is (E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is N#C[C@@H]1CN(CC2CCC2)CCN1/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1.
What is the InChIKey of (E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is LTOHBFWOIRXIJW-CLEQQJOVSA-N. The full InChI is InChI=1S/C20H25FN6O/c21-15-4-6-16(7-5-15)25-19(23)18(20(24)28)13-27-9-8-26(12-17(27)10-22)11-14-2-1-3-14/h4-7,13-14,17H,1-3,8-9,11-12H2,(H2,23,25)(H2,24,28)/b18-13+/t17-/m1/s1.
What are the key properties of (E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 384.46 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S)-2-cyano-4-(cyclobutylmethyl)piperazin-1-yl]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 129199286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).