2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide

C20H22ClF3N6O2 — CID 126512596

IUPAC2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide
SMILESC=N/C=C(NC(=O)c1c(N)oc2cc(Cl)cnc12)\C(=C/C)N1C[C@@H](N)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C20H22ClF3N6O2/c1-3-14(30-8-10(20(22,23)24)4-12(25)9-30)13(7-27-2)29-19(31)16-17-15(32-18(16)26)5-11(21)6-28-17/h3,5-7,10,12H,2,4,8-9,25-26H2,1H3,(H,29,31)/b13-7+,14-3+/t10-,12+/m1/s1
InChIKeyUZTZVWSQOJJNTB-OWSRXMIYSA-N
MW470.88 g/mol
LogP3.45
Rot. Bonds5

About 2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide

2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide (PubChem CID 126512596) has the molecular formula C20H22ClF3N6O2 and a molecular weight of 470.88 g/mol. Its IUPAC name is 2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide
PubChem CID126512596
Molecular FormulaC20H22ClF3N6O2
Molecular Weight470.88 g/mol
Exact Mass470.14
IUPAC Name2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide
SMILESC=N/C=C(NC(=O)c1c(N)oc2cc(Cl)cnc12)\C(=C/C)N1C[C@@H](N)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C20H22ClF3N6O2/c1-3-14(30-8-10(20(22,23)24)4-12(25)9-30)13(7-27-2)29-19(31)16-17-15(32-18(16)26)5-11(21)6-28-17/h3,5-7,10,12H,2,4,8-9,25-26H2,1H3,(H,29,31)/b13-7+,14-3+/t10-,12+/m1/s1
InChIKeyUZTZVWSQOJJNTB-OWSRXMIYSA-N
XLogP3.45
TPSA122.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide (CID 126512596) is 2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide is C=N/C=C(NC(=O)c1c(N)oc2cc(Cl)cnc12)\C(=C/C)N1C[C@@H](N)C[C@@H](C(F)(F)F)C1.
What is the InChIKey of 2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide?
The InChIKey is UZTZVWSQOJJNTB-OWSRXMIYSA-N. The full InChI is InChI=1S/C20H22ClF3N6O2/c1-3-14(30-8-10(20(22,23)24)4-12(25)9-30)13(7-27-2)29-19(31)16-17-15(32-18(16)26)5-11(21)6-28-17/h3,5-7,10,12H,2,4,8-9,25-26H2,1H3,(H,29,31)/b13-7+,14-3+/t10-,12+/m1/s1.
What are the key properties of 2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide?
2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide has a molecular weight of 470.88 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1E,3E)-3-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-1-(methylideneamino)penta-1,3-dien-2-yl]-6-chlorofuro[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 126512596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).