(E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C25H32FN7O2 — CID 137307593

IUPAC(E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESCC(C)OC1=NC(N2CCC(CC#N)(N/C=C(C(N)=O)\C(N)=N\c3ccc(F)cc3)CC2)CC=C1
InChIInChI=1S/C25H32FN7O2/c1-17(2)35-22-5-3-4-21(32-22)33-14-11-25(10-13-27,12-15-33)30-16-20(24(29)34)23(28)31-19-8-6-18(26)7-9-19/h3,5-9,16-17,21,30H,4,10-12,14-15H2,1-2H3,(H2,28,31)(H2,29,34)/b20-16+
InChIKeyCTYCRONVZIMHOW-CAPFRKAQSA-N
MW481.58 g/mol
LogP2.63
Rot. Bonds8

About (E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307593) has the molecular formula C25H32FN7O2 and a molecular weight of 481.58 g/mol. Its IUPAC name is (E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307593
Molecular FormulaC25H32FN7O2
Molecular Weight481.58 g/mol
Exact Mass481.26
IUPAC Name(E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESCC(C)OC1=NC(N2CCC(CC#N)(N/C=C(C(N)=O)\C(N)=N\c3ccc(F)cc3)CC2)CC=C1
InChIInChI=1S/C25H32FN7O2/c1-17(2)35-22-5-3-4-21(32-22)33-14-11-25(10-13-27,12-15-33)30-16-20(24(29)34)23(28)31-19-8-6-18(26)7-9-19/h3,5-9,16-17,21,30H,4,10-12,14-15H2,1-2H3,(H2,28,31)(H2,29,34)/b20-16+
InChIKeyCTYCRONVZIMHOW-CAPFRKAQSA-N
XLogP2.63
TPSA142.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.63
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'}

Analyze (E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[[(4R)-4-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-3-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208736
4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide
CID 137288692
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-fluorophenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288756
(E)-3-[[4-(aminomethyl)-1-(5-methoxy-3,4-dihydropyridin-6-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307578
(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
4-[[4-(cyanomethyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 144712888
(E)-3-[[4-(cyanomethyl)-1-(3-methyliminoprop-1-en-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 145550094
(E)-3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide;ethane;1-(oxolan-3-ylmethyl)piperidine-4-carbonitrile
CID 144556546

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307593) is (E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is CC(C)OC1=NC(N2CCC(CC#N)(N/C=C(C(N)=O)\C(N)=N\c3ccc(F)cc3)CC2)CC=C1.
What is the InChIKey of (E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is CTYCRONVZIMHOW-CAPFRKAQSA-N. The full InChI is InChI=1S/C25H32FN7O2/c1-17(2)35-22-5-3-4-21(32-22)33-14-11-25(10-13-27,12-15-33)30-16-20(24(29)34)23(28)31-19-8-6-18(26)7-9-19/h3,5-9,16-17,21,30H,4,10-12,14-15H2,1-2H3,(H2,28,31)(H2,29,34)/b20-16+.
What are the key properties of (E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 481.58 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(cyanomethyl)-1-(6-propan-2-yloxy-2,3-dihydropyridin-2-yl)piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).