4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C28H25F6N5O6 — CID 117072942

IUPAC4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc2[nH]ncc2c1)c1cnccc1O[C@H]1CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23N5O2.2C2HF3O2/c30-24(27-19-6-7-22-18(12-19)13-26-28-22)21-14-25-10-8-23(21)31-20-9-11-29(16-20)15-17-4-2-1-3-5-17;2*3-2(4,5)1(6)7/h1-8,10,12-14,20H,9,11,15-16H2,(H,26,28)(H,27,30);2*(H,6,7)/t20-;;/m0../s1
InChIKeyGOJYOAHEPWKQIJ-FJSYBICCSA-N
MW641.53 g/mol
LogP5.13
Rot. Bonds6

About 4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117072942) has the molecular formula C28H25F6N5O6 and a molecular weight of 641.53 g/mol. Its IUPAC name is 4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117072942
Molecular FormulaC28H25F6N5O6
Molecular Weight641.53 g/mol
Exact Mass641.17
IUPAC Name4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc2[nH]ncc2c1)c1cnccc1O[C@H]1CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23N5O2.2C2HF3O2/c30-24(27-19-6-7-22-18(12-19)13-26-28-22)21-14-25-10-8-23(21)31-20-9-11-29(16-20)15-17-4-2-1-3-5-17;2*3-2(4,5)1(6)7/h1-8,10,12-14,20H,9,11,15-16H2,(H,26,28)(H,27,30);2*(H,6,7)/t20-;;/m0../s1
InChIKeyGOJYOAHEPWKQIJ-FJSYBICCSA-N
XLogP5.13
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.53
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117073639
N-[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-4-methylphenyl]quinoline-6-carboxamide;2,2,2-trifluoroacetic acid
CID 44526173
(3S)-1-[[3-(1H-indazol-5-ylcarbamoyl)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide
CID 95224007
N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526554
N-(1H-indazol-5-yl)-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117072879
N-(1H-indazol-5-yl)-2-phenoxybenzamide
CID 117073693
1-benzyl-N-(1H-indazol-5-yl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 117073646
1-benzyl-4-(2-fluorophenyl)-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 117073640
N-(1H-indazol-5-yl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117072877
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 44526159
N-[4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526153
2-fluoro-N-(1H-indazol-5-yl)benzamide
CID 5078247

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117072942) is 4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc2[nH]ncc2c1)c1cnccc1O[C@H]1CCN(Cc2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GOJYOAHEPWKQIJ-FJSYBICCSA-N. The full InChI is InChI=1S/C24H23N5O2.2C2HF3O2/c30-24(27-19-6-7-22-18(12-19)13-26-28-22)21-14-25-10-8-23(21)31-20-9-11-29(16-20)15-17-4-2-1-3-5-17;2*3-2(4,5)1(6)7/h1-8,10,12-14,20H,9,11,15-16H2,(H,26,28)(H,27,30);2*(H,6,7)/t20-;;/m0../s1.
What are the key properties of 4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 641.53 g/mol, XLogP of 5.13, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-benzylpyrrolidin-3-yl]oxy-N-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117072942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).