N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid)

C23H24F6N4O5 — CID 117072718

IUPACN-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O.2C2HF3O2/c1-24-18-5-2-14(3-6-18)12-23-9-8-17(13-23)21-16-4-7-19-15(10-16)11-20-22-19;2*3-2(4,5)1(6)7/h2-7,10-11,17,21H,8-9,12-13H2,1H3,(H,20,22);2*(H,6,7)
InChIKeyFFPCQYTYWJNUHV-UHFFFAOYSA-N
MW550.46 g/mol
LogP4.52
Rot. Bonds5

About N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid)

N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117072718) has the molecular formula C23H24F6N4O5 and a molecular weight of 550.46 g/mol. Its IUPAC name is N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117072718
Molecular FormulaC23H24F6N4O5
Molecular Weight550.46 g/mol
Exact Mass550.17
IUPAC NameN-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O.2C2HF3O2/c1-24-18-5-2-14(3-6-18)12-23-9-8-17(13-23)21-16-4-7-19-15(10-16)11-20-22-19;2*3-2(4,5)1(6)7/h2-7,10-11,17,21H,8-9,12-13H2,1H3,(H,20,22);2*(H,6,7)
InChIKeyFFPCQYTYWJNUHV-UHFFFAOYSA-N
XLogP4.52
TPSA127.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-(1-(4-methoxybenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 21098519
1-(1H-indazol-5-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 70691934
2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 25010076
2-[3-[[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
CID 25010079
2-[3-[[(3S)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
CID 25010254
2-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 25010602
N-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44599069
Ethyl 2-(3-((3-(1H-indazol-5-ylamino)piperidin-1-yl)methyl)phenoxy)acetate
CID 56641701
3-(1H-indazol-5-ylamino)-4-[(4-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 49830543
N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
CID 25009892
2-[4-[[3-[(1H-Indazol-5-yl)amino]piperidin-1-yl]methyl]phenoxy]ethanol
CID 25009893
2-[3-[[(3R)-3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
CID 25010256

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid) (CID 117072718) is N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FFPCQYTYWJNUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.2C2HF3O2/c1-24-18-5-2-14(3-6-18)12-23-9-8-17(13-23)21-16-4-7-19-15(10-16)11-20-22-19;2*3-2(4,5)1(6)7/h2-7,10-11,17,21H,8-9,12-13H2,1H3,(H,20,22);2*(H,6,7).
What are the key properties of N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid)?
N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117072718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).