(Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane

C27H43F3N6O2 — CID 178058070

IUPAC(Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane
SMILESCC.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(N)CC(=C/N)/C=N/C
InChIInChI=1S/C25H37F3N6O2.C2H6/c1-7-16(2)10-19(9-8-17(3)35)21-12-22(25(26,27)28)33-34(21)15-24(4,5)32-23(36)20(30)11-18(13-29)14-31-6;1-2/h8-10,12-14,16,20H,7,11,15,29-30H2,1-6H3,(H,32,36);1-2H3/b9-8-,18-13-,19-10+,31-14+;
InChIKeyYLKWKACMNNZICM-PFTLNDTPSA-N
MW540.68 g/mol
LogP4.66
Rot. Bonds12

About (Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane

(Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane (PubChem CID 178058070) has the molecular formula C27H43F3N6O2 and a molecular weight of 540.68 g/mol. Its IUPAC name is (Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane.

Molecular Properties

Compound Name(Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane
PubChem CID178058070
Molecular FormulaC27H43F3N6O2
Molecular Weight540.68 g/mol
Exact Mass540.34
IUPAC Name(Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane
SMILESCC.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(N)CC(=C/N)/C=N/C
InChIInChI=1S/C25H37F3N6O2.C2H6/c1-7-16(2)10-19(9-8-17(3)35)21-12-22(25(26,27)28)33-34(21)15-24(4,5)32-23(36)20(30)11-18(13-29)14-31-6;1-2/h8-10,12-14,16,20H,7,11,15,29-30H2,1-6H3,(H,32,36);1-2H3/b9-8-,18-13-,19-10+,31-14+;
InChIKeyYLKWKACMNNZICM-PFTLNDTPSA-N
XLogP4.66
TPSA128.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane?
The IUPAC name of (Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane (CID 178058070) is (Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane.
What is the SMILES notation for (Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane?
The canonical SMILES for (Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane is CC.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(N)CC(=C/N)/C=N/C.
What is the InChIKey of (Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane?
The InChIKey is YLKWKACMNNZICM-PFTLNDTPSA-N. The full InChI is InChI=1S/C25H37F3N6O2.C2H6/c1-7-16(2)10-19(9-8-17(3)35)21-12-22(25(26,27)28)33-34(21)15-24(4,5)32-23(36)20(30)11-18(13-29)14-31-6;1-2/h8-10,12-14,16,20H,7,11,15,29-30H2,1-6H3,(H,32,36);1-2H3/b9-8-,18-13-,19-10+,31-14+;.
What are the key properties of (Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane?
(Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane has a molecular weight of 540.68 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane is sourced from PubChem (CID 178058070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).