(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide

C24H32FN7O — CID 137307751

IUPAC(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\C2C=CN=C(F)C2)CCC(N2CCc3ccccc32)CC1
InChIInChI=1S/C24H32FN7O/c25-21-13-17(7-11-29-21)31-22(27)19(23(28)33)14-30-24(15-26)9-5-18(6-10-24)32-12-8-16-3-1-2-4-20(16)32/h1-4,7,11,14,17-18,30H,5-6,8-10,12-13,15,26H2,(H2,27,31)(H2,28,33)/b19-14+
InChIKeyQIVPMNDRPJEVDM-XMHGGMMESA-N
MW453.57 g/mol
LogP1.66
Rot. Bonds7

About (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide

(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide (PubChem CID 137307751) has the molecular formula C24H32FN7O and a molecular weight of 453.57 g/mol. Its IUPAC name is (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide
PubChem CID137307751
Molecular FormulaC24H32FN7O
Molecular Weight453.57 g/mol
Exact Mass453.27
IUPAC Name(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide
SMILESNCC1(N/C=C(C(N)=O)\C(N)=N\C2C=CN=C(F)C2)CCC(N2CCc3ccccc32)CC1
InChIInChI=1S/C24H32FN7O/c25-21-13-17(7-11-29-21)31-22(27)19(23(28)33)14-30-24(15-26)9-5-18(6-10-24)32-12-8-16-3-1-2-4-20(16)32/h1-4,7,11,14,17-18,30H,5-6,8-10,12-13,15,26H2,(H2,27,31)(H2,28,33)/b19-14+
InChIKeyQIVPMNDRPJEVDM-XMHGGMMESA-N
XLogP1.66
TPSA135.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 51.66
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide (CID 137307751) is (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide is NCC1(N/C=C(C(N)=O)\C(N)=N\C2C=CN=C(F)C2)CCC(N2CCc3ccccc32)CC1.
What is the InChIKey of (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide?
The InChIKey is QIVPMNDRPJEVDM-XMHGGMMESA-N. The full InChI is InChI=1S/C24H32FN7O/c25-21-13-17(7-11-29-21)31-22(27)19(23(28)33)14-30-24(15-26)9-5-18(6-10-24)32-12-8-16-3-1-2-4-20(16)32/h1-4,7,11,14,17-18,30H,5-6,8-10,12-13,15,26H2,(H2,27,31)(H2,28,33)/b19-14+.
What are the key properties of (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide?
(E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide has a molecular weight of 453.57 g/mol, XLogP of 1.66, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-(aminomethyl)-4-(2,3-dihydroindol-1-yl)cyclohexyl]amino]-2-[N'-(2-fluoro-3,4-dihydropyridin-4-yl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).