(E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide

C24H31F3N6O — CID 137176798

IUPAC(E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1C[C@H](NCC2CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C24H31F3N6O/c25-24(26,27)10-9-15-3-5-18(6-4-15)33-22(29)20(23(30)34)14-32-21-8-7-19(11-17(21)12-28)31-13-16-1-2-16/h3-6,14,16-17,19,21,31-32H,1-2,7-11,13H2,(H2,29,33)(H2,30,34)/b20-14+/t17-,19-,21+/m1/s1
InChIKeyUCGMMEYSXAPACI-ZTWAQDPNSA-N
MW476.55 g/mol
LogP3.19
Rot. Bonds10

About (E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176798) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176798
Molecular FormulaC24H31F3N6O
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC Name(E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1C[C@H](NCC2CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C24H31F3N6O/c25-24(26,27)10-9-15-3-5-18(6-4-15)33-22(29)20(23(30)34)14-32-21-8-7-19(11-17(21)12-28)31-13-16-1-2-16/h3-6,14,16-17,19,21,31-32H,1-2,7-11,13H2,(H2,29,33)(H2,30,34)/b20-14+/t17-,19-,21+/m1/s1
InChIKeyUCGMMEYSXAPACI-ZTWAQDPNSA-N
XLogP3.19
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.19
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'}

Analyze (E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide with MolForge

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Related Compounds

3-Amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123516014
3-Amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123609072
1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
3-Amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123655141
3-amino-2-[[2-(2H-azirin-3-yl)-4-(cyclopropylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123864846
1-[1-(Cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123959816
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
5-(1-Cyclopropylethylamino)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
CID 137137393
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
(E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176648
(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176650

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176798) is (E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide is N#C[C@H]1C[C@H](NCC2CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(CCC(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is UCGMMEYSXAPACI-ZTWAQDPNSA-N. The full InChI is InChI=1S/C24H31F3N6O/c25-24(26,27)10-9-15-3-5-18(6-4-15)33-22(29)20(23(30)34)14-32-21-8-7-19(11-17(21)12-28)31-13-16-1-2-16/h3-6,14,16-17,19,21,31-32H,1-2,7-11,13H2,(H2,29,33)(H2,30,34)/b20-14+/t17-,19-,21+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 476.55 g/mol, XLogP of 3.19, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S,4R)-2-cyano-4-(cyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(3,3,3-trifluoropropyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).