N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide

C17H16F3N3O — CID 10404695

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1cc2cc(C(F)(F)F)ccc2cn1
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)11-2-1-9-8-21-15(6-10(9)5-11)16(24)23-14-7-12-3-4-13(14)22-12/h1-2,5-6,8,12-14,22H,3-4,7H2,(H,23,24)/t12-,13+,14-/m1/s1
InChIKeyFXNDUBONGMMDJO-HZSPNIEDSA-N
MW335.33 g/mol
LogP2.88
Rot. Bonds2

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide (PubChem CID 10404695) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide
PubChem CID10404695
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1cc2cc(C(F)(F)F)ccc2cn1
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)11-2-1-9-8-21-15(6-10(9)5-11)16(24)23-14-7-12-3-4-13(14)22-12/h1-2,5-6,8,12-14,22H,3-4,7H2,(H,23,24)/t12-,13+,14-/m1/s1
InChIKeyFXNDUBONGMMDJO-HZSPNIEDSA-N
XLogP2.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(2,2,2-trifluoroacetyl)furo[3,2-c]pyridine-6-carboxamide
CID 91249013
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-fluoropyridine-2-carboxamide
CID 23598718
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-formylthieno[2,3-c]pyridine-5-carboxamide
CID 90995852
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-chloro-5-hydroxypyridine-2-carboxamide
CID 23598720
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-ethenylfuro[3,2-c]pyridine-6-carboxamide
CID 91251309
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-methylsulfonylthieno[2,3-c]pyridine-5-carboxamide
CID 91081323
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-ethynylfuro[3,2-c]pyridine-6-carboxamide
CID 90717860
methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate
CID 91092747
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-prop-1-ynylthieno[3,2-c]pyridine-6-carboxamide
CID 91427620
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-piperidin-1-ylfuro[3,2-c]pyridine-6-carboxamide
CID 91125806
N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylfuro[2,3-c]pyridine-5-carboxamide;dihydrochloride
CID 162321357
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-[[2-(trifluoromethyl)-1,3-oxazol-5-yl]oxy]benzamide
CID 10109523

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide (CID 10404695) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1cc2cc(C(F)(F)F)ccc2cn1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide?
The InChIKey is FXNDUBONGMMDJO-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H16F3N3O/c18-17(19,20)11-2-1-9-8-21-15(6-10(9)5-11)16(24)23-14-7-12-3-4-13(14)22-12/h1-2,5-6,8,12-14,22H,3-4,7H2,(H,23,24)/t12-,13+,14-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide has a molecular weight of 335.33 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-6-(trifluoromethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 10404695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).