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

C20H25F3N6O — CID 137307681

IUPAC(E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)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(NCC(F)F)CC1
InChIInChI=1S/C20H25F3N6O/c21-13-1-3-15(4-2-13)29-18(25)16(19(26)30)11-28-20(9-10-24)7-5-14(6-8-20)27-12-17(22)23/h1-4,11,14,17,27-28H,5-9,12H2,(H2,25,29)(H2,26,30)/b16-11+
InChIKeyILTQAONLXDOUTN-LFIBNONCSA-N
MW422.46 g/mol
LogP2.22
Rot. Bonds9

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

(E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307681) has the molecular formula C20H25F3N6O and a molecular weight of 422.46 g/mol. Its IUPAC name is (E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307681
Molecular FormulaC20H25F3N6O
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Name(E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)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(NCC(F)F)CC1
InChIInChI=1S/C20H25F3N6O/c21-13-1-3-15(4-2-13)29-18(25)16(19(26)30)11-28-20(9-10-24)7-5-14(6-8-20)27-12-17(22)23/h1-4,11,14,17,27-28H,5-9,12H2,(H2,25,29)(H2,26,30)/b16-11+
InChIKeyILTQAONLXDOUTN-LFIBNONCSA-N
XLogP2.22
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.22
H-Bond Donors ≤ 54
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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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-hydroxyethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307630
(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
(E)-3-[[(4R)-4-cyano-1-[(3-methoxycyclobutyl)methyl]piperidin-3-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208736
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)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide
CID 137208704
(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
(E)-3-[[(1S,2S,4S)-2-cyano-4-[[(1R)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556257

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307681) is (E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)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(NCC(F)F)CC1.
What is the InChIKey of (E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is ILTQAONLXDOUTN-LFIBNONCSA-N. The full InChI is InChI=1S/C20H25F3N6O/c21-13-1-3-15(4-2-13)29-18(25)16(19(26)30)11-28-20(9-10-24)7-5-14(6-8-20)27-12-17(22)23/h1-4,11,14,17,27-28H,5-9,12H2,(H2,25,29)(H2,26,30)/b16-11+.
What are the key properties of (E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 422.46 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-(cyanomethyl)-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).