(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane

C28H45F3N6O3 — CID 162729783

IUPAC(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane
SMILESCCC.CCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCCC2)c(C(F)(F)F)n1)N(C)N.O=CO
InChIInChI=1S/C24H35F3N6O.C3H8.CH2O2/c1-4-9-18(10-8-15-34)16-31(2)17-21(32(3)29)22(28)19-11-12-20(23(30-19)24(25,26)27)33-13-6-5-7-14-33;1-3-2;2-1-3/h8,10-12,15-16H,4-7,9,13-14,17,28-29H2,1-3H3;3H2,1-2H3;1H,(H,2,3)/b10-8-,18-16-,22-21-;;
InChIKeyDTFIYGLOVYSARR-FKWJGINYSA-N
MW570.70 g/mol
LogP5.01
Rot. Bonds10

About (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane

(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane (PubChem CID 162729783) has the molecular formula C28H45F3N6O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane.

Molecular Properties

Compound Name(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane
PubChem CID162729783
Molecular FormulaC28H45F3N6O3
Molecular Weight570.70 g/mol
Exact Mass570.35
IUPAC Name(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane
SMILESCCC.CCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCCC2)c(C(F)(F)F)n1)N(C)N.O=CO
InChIInChI=1S/C24H35F3N6O.C3H8.CH2O2/c1-4-9-18(10-8-15-34)16-31(2)17-21(32(3)29)22(28)19-11-12-20(23(30-19)24(25,26)27)33-13-6-5-7-14-33;1-3-2;2-1-3/h8,10-12,15-16H,4-7,9,13-14,17,28-29H2,1-3H3;3H2,1-2H3;1H,(H,2,3)/b10-8-,18-16-,22-21-;;
InChIKeyDTFIYGLOVYSARR-FKWJGINYSA-N
XLogP5.01
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane with MolForge

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Related Compounds

(2Z,4E)-5-[2-(2,6-difluoro-3-pyridinyl)hydrazinyl]-4-(dimethylaminomethylidene)hexa-2,5-dienal
CID 137484328
acetaldehyde;(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]-3-methoxyprop-1-en-1-amine;ethane
CID 162729710
acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-5-propylpyridazin-3-one
CID 162729738
(Z)-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-ene-1,3-diamine;methyl acetate
CID 162729758
acetic acid;2-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-6-cyclopropylpyridazin-3-one
CID 162729769
acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-enyl]-5-(cyclopropylmethyl)pyridin-2-one
CID 162729779
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-en-1-ol;methyl acetate
CID 162729781
acetic acid;1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-2-enyl]-3-(cyclopropylmethyl)imidazol-2-one
CID 162729793
acetic acid;(Z)-3-[amino-[(Z)-2-amino-3-cyclopropylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-[5-(3,3-difluoropiperidin-1-yl)-6-methyl-2-pyridinyl]prop-1-en-1-amine
CID 162729800
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol;ethane;propan-2-one
CID 162729804
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-2-en-1-ol
CID 162729805
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-ol;ethyl acetate
CID 162729807

Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane?
The IUPAC name of (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane (CID 162729783) is (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane.
What is the SMILES notation for (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane?
The canonical SMILES for (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane is CCC.CCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCCC2)c(C(F)(F)F)n1)N(C)N.O=CO.
What is the InChIKey of (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane?
The InChIKey is DTFIYGLOVYSARR-FKWJGINYSA-N. The full InChI is InChI=1S/C24H35F3N6O.C3H8.CH2O2/c1-4-9-18(10-8-15-34)16-31(2)17-21(32(3)29)22(28)19-11-12-20(23(30-19)24(25,26)27)33-13-6-5-7-14-33;1-3-2;2-1-3/h8,10-12,15-16H,4-7,9,13-14,17,28-29H2,1-3H3;3H2,1-2H3;1H,(H,2,3)/b10-8-,18-16-,22-21-;;.
What are the key properties of (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane?
(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane has a molecular weight of 570.70 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-piperidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]hept-2-enal;formic acid;propane is sourced from PubChem (CID 162729783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).