(3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C23H19F7N4O5 — CID 117075979

IUPAC(3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)[C@@H]1Cc2cc(F)ccc2CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17FN4O.2C2HF3O2/c20-16-4-1-13-9-21-18(8-14(13)7-16)19(25)24-17-5-2-12(3-6-17)15-10-22-23-11-15;2*3-2(4,5)1(6)7/h1-7,10-11,18,21H,8-9H2,(H,22,23)(H,24,25);2*(H,6,7)/t18-;;/m0../s1
InChIKeyVFQOOUSNHJMUFS-NTEVMMBTSA-N
MW564.41 g/mol
LogP4.14
Rot. Bonds3

About (3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075979) has the molecular formula C23H19F7N4O5 and a molecular weight of 564.41 g/mol. Its IUPAC name is (3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117075979
Molecular FormulaC23H19F7N4O5
Molecular Weight564.41 g/mol
Exact Mass564.12
IUPAC Name(3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)[C@@H]1Cc2cc(F)ccc2CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17FN4O.2C2HF3O2/c20-16-4-1-13-9-21-18(8-14(13)7-16)19(25)24-17-5-2-12(3-6-17)15-10-22-23-11-15;2*3-2(4,5)1(6)7/h1-7,10-11,18,21H,8-9H2,(H,22,23)(H,24,25);2*(H,6,7)/t18-;;/m0../s1
InChIKeyVFQOOUSNHJMUFS-NTEVMMBTSA-N
XLogP4.14
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.41
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117075979) is (3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc(-c2cn[nH]c2)cc1)[C@@H]1Cc2cc(F)ccc2CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VFQOOUSNHJMUFS-NTEVMMBTSA-N. The full InChI is InChI=1S/C19H17FN4O.2C2HF3O2/c20-16-4-1-13-9-21-18(8-14(13)7-16)19(25)24-17-5-2-12(3-6-17)15-10-22-23-11-15;2*3-2(4,5)1(6)7/h1-7,10-11,18,21H,8-9H2,(H,22,23)(H,24,25);2*(H,6,7)/t18-;;/m0../s1.
What are the key properties of (3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.41 g/mol, XLogP of 4.14, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).