4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine

C28H40ClF4N9O — CID 142546642

IUPAC4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine
SMILESC=C(C)N/N=C\C.CCC.NC1=C(N(N)Cc2ccc(F)cc2C(F)(F)F)CCN(c2cn[nH]c(=O)c2Cl)C1.[H]/N=C/C=C
InChIInChI=1S/C17H17ClF4N6O.C5H10N2.C3H5N.C3H8/c18-15-14(6-25-26-16(15)29)27-4-3-13(12(23)8-27)28(24)7-9-1-2-10(19)5-11(9)17(20,21)22;1-4-6-7-5(2)3;1-2-3-4;1-3-2/h1-2,5-6H,3-4,7-8,23-24H2,(H,26,29);4,7H,2H2,1,3H3;2-4H,1H2;3H2,1-2H3/b;6-4-;4-3+;
InChIKeyGDSZQSANILJNLE-YVIVWPSSSA-N
MW630.14 g/mol
LogP5.69
Rot. Bonds7

About 4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine

4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine (PubChem CID 142546642) has the molecular formula C28H40ClF4N9O and a molecular weight of 630.14 g/mol. Its IUPAC name is 4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine.

Molecular Properties

Compound Name4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine
PubChem CID142546642
Molecular FormulaC28H40ClF4N9O
Molecular Weight630.14 g/mol
Exact Mass629.30
IUPAC Name4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine
SMILESC=C(C)N/N=C\C.CCC.NC1=C(N(N)Cc2ccc(F)cc2C(F)(F)F)CCN(c2cn[nH]c(=O)c2Cl)C1.[H]/N=C/C=C
InChIInChI=1S/C17H17ClF4N6O.C5H10N2.C3H5N.C3H8/c18-15-14(6-25-26-16(15)29)27-4-3-13(12(23)8-27)28(24)7-9-1-2-10(19)5-11(9)17(20,21)22;1-4-6-7-5(2)3;1-2-3-4;1-3-2/h1-2,5-6H,3-4,7-8,23-24H2,(H,26,29);4,7H,2H2,1,3H3;2-4H,1H2;3H2,1-2H3/b;6-4-;4-3+;
InChIKeyGDSZQSANILJNLE-YVIVWPSSSA-N
XLogP5.69
TPSA152.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.14
LogP ≤ 55.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine?
The IUPAC name of 4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine (CID 142546642) is 4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine.
What is the SMILES notation for 4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine?
The canonical SMILES for 4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine is C=C(C)N/N=C\C.CCC.NC1=C(N(N)Cc2ccc(F)cc2C(F)(F)F)CCN(c2cn[nH]c(=O)c2Cl)C1.[H]/N=C/C=C.
What is the InChIKey of 4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine?
The InChIKey is GDSZQSANILJNLE-YVIVWPSSSA-N. The full InChI is InChI=1S/C17H17ClF4N6O.C5H10N2.C3H5N.C3H8/c18-15-14(6-25-26-16(15)29)27-4-3-13(12(23)8-27)28(24)7-9-1-2-10(19)5-11(9)17(20,21)22;1-4-6-7-5(2)3;1-2-3-4;1-3-2/h1-2,5-6H,3-4,7-8,23-24H2,(H,26,29);4,7H,2H2,1,3H3;2-4H,1H2;3H2,1-2H3/b;6-4-;4-3+;.
What are the key properties of 4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine?
4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine has a molecular weight of 630.14 g/mol, XLogP of 5.69, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine is sourced from PubChem (CID 142546642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).