N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide

C20H23F4N7O2 — CID 144992740

IUPACN-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESCc1cc(C(F)(F)F)cc(CC(=O)N/C(N)=C/C=C(\N)CCC(F)Cn2cc(C=O)nn2)n1
InChIInChI=1S/C20H23F4N7O2/c1-12-6-13(20(22,23)24)7-16(27-12)8-19(33)28-18(26)5-4-15(25)3-2-14(21)9-31-10-17(11-32)29-30-31/h4-7,10-11,14H,2-3,8-9,25-26H2,1H3,(H,28,33)/b15-4-,18-5+
InChIKeyINPXLWGEQZJAQF-RENOARRESA-N
MW469.44 g/mol
LogP1.93
Rot. Bonds10

About N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide

N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide (PubChem CID 144992740) has the molecular formula C20H23F4N7O2 and a molecular weight of 469.44 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide
PubChem CID144992740
Molecular FormulaC20H23F4N7O2
Molecular Weight469.44 g/mol
Exact Mass469.18
IUPAC NameN-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide
SMILESCc1cc(C(F)(F)F)cc(CC(=O)N/C(N)=C/C=C(\N)CCC(F)Cn2cc(C=O)nn2)n1
InChIInChI=1S/C20H23F4N7O2/c1-12-6-13(20(22,23)24)7-16(27-12)8-19(33)28-18(26)5-4-15(25)3-2-14(21)9-31-10-17(11-32)29-30-31/h4-7,10-11,14H,2-3,8-9,25-26H2,1H3,(H,28,33)/b15-4-,18-5+
InChIKeyINPXLWGEQZJAQF-RENOARRESA-N
XLogP1.93
TPSA141.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide?
The IUPAC name of N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide (CID 144992740) is N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide.
What is the SMILES notation for N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide?
The canonical SMILES for N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide is Cc1cc(C(F)(F)F)cc(CC(=O)N/C(N)=C/C=C(\N)CCC(F)Cn2cc(C=O)nn2)n1.
What is the InChIKey of N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide?
The InChIKey is INPXLWGEQZJAQF-RENOARRESA-N. The full InChI is InChI=1S/C20H23F4N7O2/c1-12-6-13(20(22,23)24)7-16(27-12)8-19(33)28-18(26)5-4-15(25)3-2-14(21)9-31-10-17(11-32)29-30-31/h4-7,10-11,14H,2-3,8-9,25-26H2,1H3,(H,28,33)/b15-4-,18-5+.
What are the key properties of N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide?
N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide has a molecular weight of 469.44 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-formyltriazol-1-yl)octa-1,3-dienyl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 144992740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).