(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

C24H35F3N6O — CID 162729784

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
SMILESCCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCCC2)c(C(F)(F)F)n1)N(C)N
InChIInChI=1S/C24H35F3N6O/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/h8,10-12,15-16H,4-7,9,13-14,17,28-29H2,1-3H3/b10-8-,18-16-,22-21-
InChIKeyAWIPYIRSIYIEPB-CYFFLENZSA-N
MW480.58 g/mol
LogP3.89
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

(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 (PubChem CID 162729784) has the molecular formula C24H35F3N6O and a molecular weight of 480.58 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.

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
PubChem CID162729784
Molecular FormulaC24H35F3N6O
Molecular Weight480.58 g/mol
Exact Mass480.28
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
SMILESCCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCCC2)c(C(F)(F)F)n1)N(C)N
InChIInChI=1S/C24H35F3N6O/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/h8,10-12,15-16H,4-7,9,13-14,17,28-29H2,1-3H3/b10-8-,18-16-,22-21-
InChIKeyAWIPYIRSIYIEPB-CYFFLENZSA-N
XLogP3.89
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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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?
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 (CID 162729784) 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.
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?
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 is CCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCCC2)c(C(F)(F)F)n1)N(C)N.
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?
The InChIKey is AWIPYIRSIYIEPB-CYFFLENZSA-N. The full InChI is InChI=1S/C24H35F3N6O/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/h8,10-12,15-16H,4-7,9,13-14,17,28-29H2,1-3H3/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?
(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 has a molecular weight of 480.58 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 162729784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).