N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide

C19H24F3N7O2 — CID 144992852

IUPACN-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide
SMILESCc1cn(CC(F)CC/C(N)=C/C=C(\N)NC(=O)Cc2cc(OC(F)F)ccn2)nn1
InChIInChI=1S/C19H24F3N7O2/c1-12-10-29(28-27-12)11-13(20)2-3-14(23)4-5-17(24)26-18(30)9-15-8-16(6-7-25-15)31-19(21)22/h4-8,10,13,19H,2-3,9,11,23-24H2,1H3,(H,26,30)/b14-4-,17-5+
InChIKeyIHJCMQKUPKVXBJ-ZRSYDSCYSA-N
MW439.44 g/mol
LogP1.70
Rot. Bonds11

About N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide

N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide (PubChem CID 144992852) has the molecular formula C19H24F3N7O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide
PubChem CID144992852
Molecular FormulaC19H24F3N7O2
Molecular Weight439.44 g/mol
Exact Mass439.19
IUPAC NameN-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide
SMILESCc1cn(CC(F)CC/C(N)=C/C=C(\N)NC(=O)Cc2cc(OC(F)F)ccn2)nn1
InChIInChI=1S/C19H24F3N7O2/c1-12-10-29(28-27-12)11-13(20)2-3-14(23)4-5-17(24)26-18(30)9-15-8-16(6-7-25-15)31-19(21)22/h4-8,10,13,19H,2-3,9,11,23-24H2,1H3,(H,26,30)/b14-4-,17-5+
InChIKeyIHJCMQKUPKVXBJ-ZRSYDSCYSA-N
XLogP1.70
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide?
The IUPAC name of N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide (CID 144992852) is N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide.
What is the SMILES notation for N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide?
The canonical SMILES for N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide is Cc1cn(CC(F)CC/C(N)=C/C=C(\N)NC(=O)Cc2cc(OC(F)F)ccn2)nn1.
What is the InChIKey of N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide?
The InChIKey is IHJCMQKUPKVXBJ-ZRSYDSCYSA-N. The full InChI is InChI=1S/C19H24F3N7O2/c1-12-10-29(28-27-12)11-13(20)2-3-14(23)4-5-17(24)26-18(30)9-15-8-16(6-7-25-15)31-19(21)22/h4-8,10,13,19H,2-3,9,11,23-24H2,1H3,(H,26,30)/b14-4-,17-5+.
What are the key properties of N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide?
N-[(1E,3Z)-1,4-diamino-7-fluoro-8-(4-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide has a molecular weight of 439.44 g/mol, XLogP of 1.70, 11 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-methyltriazol-1-yl)octa-1,3-dienyl]-2-[4-(difluoromethoxy)-2-pyridinyl]acetamide is sourced from PubChem (CID 144992852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).