N-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide

C20H17F3N4O2 — CID 123327655

IUPACN-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide
SMILESCc1ccc(/C(N)=N/C(=O)c2ccoc2)c(NCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H17F3N4O2/c1-12-2-7-16(17(24)27-19(28)14-8-9-29-11-14)18(26-12)25-10-13-3-5-15(6-4-13)20(21,22)23/h2-9,11H,10H2,1H3,(H,25,26)(H2,24,27,28)
InChIKeyIEPXTXGWDKQJEV-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.16
Rot. Bonds5

About N-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide

N-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide (PubChem CID 123327655) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide.

Molecular Properties

Compound NameN-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide
PubChem CID123327655
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC NameN-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide
SMILESCc1ccc(/C(N)=N/C(=O)c2ccoc2)c(NCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H17F3N4O2/c1-12-2-7-16(17(24)27-19(28)14-8-9-29-11-14)18(26-12)25-10-13-3-5-15(6-4-13)20(21,22)23/h2-9,11H,10H2,1H3,(H,25,26)(H2,24,27,28)
InChIKeyIEPXTXGWDKQJEV-UHFFFAOYSA-N
XLogP4.16
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[4-(Benzylamino)-6-(furan-3-yl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 118724818
2-methyl-N-(6-methylpyridin-2-yl)furan-3-carboxamide
CID 1223765
N-[[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl]-N-(2-methoxyethyl)furan-3-carboxamide
CID 45170349
N-(3-Fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-YL]pyrimidin-2-amine
CID 53140064
N-[1-(2-phenylethyl)piperidin-4-yl]-N-pyridin-2-ylfuran-3-carboxamide
CID 14330362
N~3~-[2-(4-benzylpiperazino)-1-methylethyl]-N~3~-(2-pyridyl)-3-furamide
CID 2817679
2-(3-Furylmethylamino)-6-(3-acetamidophenyl)pyrazine
CID 11645222
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]furan-3-carboxamide
CID 45813148
7-(3-furoyl)-N-(pyridin-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56885117
[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(furan-3-yl)methanone
CID 97391280
N-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]furan-3-carboxamide
CID 118335590
US20240228491, Example 9
CID 172056541

Frequently Asked Questions

What is the IUPAC name of N-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide?
The IUPAC name of N-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide (CID 123327655) is N-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide.
What is the SMILES notation for N-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide?
The canonical SMILES for N-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide is Cc1ccc(/C(N)=N/C(=O)c2ccoc2)c(NCc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide?
The InChIKey is IEPXTXGWDKQJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-12-2-7-16(17(24)27-19(28)14-8-9-29-11-14)18(26-12)25-10-13-3-5-15(6-4-13)20(21,22)23/h2-9,11H,10H2,1H3,(H,25,26)(H2,24,27,28).
What are the key properties of N-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide?
N-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide has a molecular weight of 402.38 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[6-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]methylidene]furan-3-carboxamide is sourced from PubChem (CID 123327655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).