acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate

C23H39F2N9O3 — CID 162729765

IUPACacetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate
SMILESCC(=O)O.CCc1nc(/C(N)=C(\CO/C(N)=N/N(N)CC2CC2)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C21H35F2N9O.C2H4O2/c1-3-15-17(31-10-4-9-21(22,23)13-31)8-7-16(28-15)19(24)18(30(2)26)12-33-20(25)29-32(27)11-14-5-6-14;1-2(3)4/h7-8,14H,3-6,9-13,24,26-27H2,1-2H3,(H2,25,29);1H3,(H,3,4)/b19-18-;
InChIKeyMLEWYAFEDOEWEM-TVWXOORISA-N
MW527.62 g/mol
LogP1.24
Rot. Bonds9

About acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate

acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate (PubChem CID 162729765) has the molecular formula C23H39F2N9O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate.

Molecular Properties

Compound Nameacetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate
PubChem CID162729765
Molecular FormulaC23H39F2N9O3
Molecular Weight527.62 g/mol
Exact Mass527.31
IUPAC Nameacetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate
SMILESCC(=O)O.CCc1nc(/C(N)=C(\CO/C(N)=N/N(N)CC2CC2)N(C)N)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C21H35F2N9O.C2H4O2/c1-3-15-17(31-10-4-9-21(22,23)13-31)8-7-16(28-15)19(24)18(30(2)26)12-33-20(25)29-32(27)11-14-5-6-14;1-2(3)4/h7-8,14H,3-6,9-13,24,26-27H2,1-2H3,(H2,25,29);1H3,(H,3,4)/b19-18-;
InChIKeyMLEWYAFEDOEWEM-TVWXOORISA-N
XLogP1.24
TPSA185.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate?
The IUPAC name of acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate (CID 162729765) is acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate.
What is the SMILES notation for acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate?
The canonical SMILES for acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate is CC(=O)O.CCc1nc(/C(N)=C(\CO/C(N)=N/N(N)CC2CC2)N(C)N)ccc1N1CCCC(F)(F)C1.
What is the InChIKey of acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate?
The InChIKey is MLEWYAFEDOEWEM-TVWXOORISA-N. The full InChI is InChI=1S/C21H35F2N9O.C2H4O2/c1-3-15-17(31-10-4-9-21(22,23)13-31)8-7-16(28-15)19(24)18(30(2)26)12-33-20(25)29-32(27)11-14-5-6-14;1-2(3)4/h7-8,14H,3-6,9-13,24,26-27H2,1-2H3,(H2,25,29);1H3,(H,3,4)/b19-18-;.
What are the key properties of acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate?
acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate has a molecular weight of 527.62 g/mol, XLogP of 1.24, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl] N'-[amino(cyclopropylmethyl)amino]carbamimidate is sourced from PubChem (CID 162729765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).