(E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide

C24H34F2N5O2P — CID 137176781

IUPAC(E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCC(N(CC2CC2)C2COC2)CC1)/C(N)=N/c1ccc(C(F)(F)P)cc1
InChIInChI=1S/C24H34F2N5O2P/c25-24(26,34)16-3-5-18(6-4-16)30-22(27)21(23(28)32)11-29-17-7-9-19(10-8-17)31(12-15-1-2-15)20-13-33-14-20/h3-6,11,15,17,19-20,29H,1-2,7-10,12-14,34H2,(H2,27,30)(H2,28,32)/b21-11+
InChIKeyCXAHLQCBVUCIIX-SRZZPIQSSA-N
MW493.54 g/mol
LogP2.98
Rot. Bonds10

About (E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176781) has the molecular formula C24H34F2N5O2P and a molecular weight of 493.54 g/mol. Its IUPAC name is (E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176781
Molecular FormulaC24H34F2N5O2P
Molecular Weight493.54 g/mol
Exact Mass493.24
IUPAC Name(E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCC(N(CC2CC2)C2COC2)CC1)/C(N)=N/c1ccc(C(F)(F)P)cc1
InChIInChI=1S/C24H34F2N5O2P/c25-24(26,34)16-3-5-18(6-4-16)30-22(27)21(23(28)32)11-29-17-7-9-19(10-8-17)31(12-15-1-2-15)20-13-33-14-20/h3-6,11,15,17,19-20,29H,1-2,7-10,12-14,34H2,(H2,27,30)(H2,28,32)/b21-11+
InChIKeyCXAHLQCBVUCIIX-SRZZPIQSSA-N
XLogP2.98
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.98
H-Bond Donors ≤ 53
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176650
(E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176664
(E)-3-[[(1S,2S,4S)-2-methanimidoyl-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176680
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685
(E)-3-[[(1S,2S,4S)-2-cyano-4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176698
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176703
(E)-3-[[(1S,2S,4S)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176715
(E)-3-[[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176720
(E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176741
(E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176747
(E)-3-[[(1S,2S,4R)-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176752
(E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176754

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide (CID 137176781) is (E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide is NC(=O)C(=C/NC1CCC(N(CC2CC2)C2COC2)CC1)/C(N)=N/c1ccc(C(F)(F)P)cc1.
What is the InChIKey of (E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is CXAHLQCBVUCIIX-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H34F2N5O2P/c25-24(26,34)16-3-5-18(6-4-16)30-22(27)21(23(28)32)11-29-17-7-9-19(10-8-17)31(12-15-1-2-15)20-13-33-14-20/h3-6,11,15,17,19-20,29H,1-2,7-10,12-14,34H2,(H2,27,30)(H2,28,32)/b21-11+.
What are the key properties of (E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 493.54 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-[cyclopropylmethyl(oxetan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-[difluoro(phosphanyl)methyl]phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).