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

C20H27FN6O2 — CID 137307630

IUPAC(E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)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(NCCO)CC1
InChIInChI=1S/C20H27FN6O2/c21-14-1-3-16(4-2-14)27-18(23)17(19(24)29)13-26-20(9-10-22)7-5-15(6-8-20)25-11-12-28/h1-4,13,15,25-26,28H,5-9,11-12H2,(H2,23,27)(H2,24,29)/b17-13+
InChIKeyCBXJFKOTGHODGK-GHRIWEEISA-N
MW402.47 g/mol
LogP0.95
Rot. Bonds9

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

(E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307630) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is (E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307630
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name(E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)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(NCCO)CC1
InChIInChI=1S/C20H27FN6O2/c21-14-1-3-16(4-2-14)27-18(23)17(19(24)29)13-26-20(9-10-22)7-5-15(6-8-20)25-11-12-28/h1-4,13,15,25-26,28H,5-9,11-12H2,(H2,23,27)(H2,24,29)/b17-13+
InChIKeyCBXJFKOTGHODGK-GHRIWEEISA-N
XLogP0.95
TPSA149.55 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 50.95
H-Bond Donors ≤ 55
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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Related Compounds

(E)-3-[[1-(cyanomethyl)-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307688
(E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307681
(E)-3-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307734
(E)-3-[[1-(aminomethyl)-4-(pyridin-2-ylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307676
(E)-3-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307598
(E)-3-[[1-(aminomethyl)-4-(4-chloroanilino)cyclohexyl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307743
(E)-3-[[4-(cyanomethyl)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]amino]-2-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]prop-2-enamide
CID 137307702
N-[(E)-1-amino-2-carbamoyl-3-[[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]amino]prop-2-enylidene]cyclopropanecarboxamide
CID 145394477
(E)-3-[[(4R)-4-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-3-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208736
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide
CID 137208704
acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile
CID 144556315
(E)-3-[[(1R,4S)-2-cyano-4-(spiro[3.4]octan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176879

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307630) is (E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)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(NCCO)CC1.
What is the InChIKey of (E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is CBXJFKOTGHODGK-GHRIWEEISA-N. The full InChI is InChI=1S/C20H27FN6O2/c21-14-1-3-16(4-2-14)27-18(23)17(19(24)29)13-26-20(9-10-22)7-5-15(6-8-20)25-11-12-28/h1-4,13,15,25-26,28H,5-9,11-12H2,(H2,23,27)(H2,24,29)/b17-13+.
What are the key properties of (E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 402.47 g/mol, XLogP of 0.95, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-(cyanomethyl)-4-(2-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).