(E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide

C22H32F2N5OP — CID 137176664

IUPAC(E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(c1ccc(/N=C(N)/C(=C\NC2CCC(N3CCC3)CC2)C(N)=O)cc1)C(F)(F)P
InChIInChI=1S/C22H32F2N5OP/c1-14(22(23,24)31)15-3-5-17(6-4-15)28-20(25)19(21(26)30)13-27-16-7-9-18(10-8-16)29-11-2-12-29/h3-6,13-14,16,18,27H,2,7-12,31H2,1H3,(H2,25,28)(H2,26,30)/b19-13+
InChIKeyHYIBSJVZVCNSMC-CPNJWEJPSA-N
MW451.50 g/mol
LogP3.22
Rot. Bonds8

About (E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176664) has the molecular formula C22H32F2N5OP and a molecular weight of 451.50 g/mol. Its IUPAC name is (E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176664
Molecular FormulaC22H32F2N5OP
Molecular Weight451.50 g/mol
Exact Mass451.23
IUPAC Name(E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(c1ccc(/N=C(N)/C(=C\NC2CCC(N3CCC3)CC2)C(N)=O)cc1)C(F)(F)P
InChIInChI=1S/C22H32F2N5OP/c1-14(22(23,24)31)15-3-5-17(6-4-15)28-20(25)19(21(26)30)13-27-16-7-9-18(10-8-16)29-11-2-12-29/h3-6,13-14,16,18,27H,2,7-12,31H2,1H3,(H2,25,28)(H2,26,30)/b19-13+
InChIKeyHYIBSJVZVCNSMC-CPNJWEJPSA-N
XLogP3.22
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (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) is (E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide is CC(c1ccc(/N=C(N)/C(=C\NC2CCC(N3CCC3)CC2)C(N)=O)cc1)C(F)(F)P.
What is the InChIKey of (E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is HYIBSJVZVCNSMC-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H32F2N5OP/c1-14(22(23,24)31)15-3-5-17(6-4-15)28-20(25)19(21(26)30)13-27-16-7-9-18(10-8-16)29-11-2-12-29/h3-6,13-14,16,18,27H,2,7-12,31H2,1H3,(H2,25,28)(H2,26,30)/b19-13+.
What are the key properties of (E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 451.50 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(azetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(1,1-difluoro-1-phosphanylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).