1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C23H24F3N5O5 — CID 117072956

IUPAC1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(N)C(=O)N2CCC(C(=O)Nc3ccc4[nH]ncc4c3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O3.C2HF3O2/c1-29-17-5-2-13(3-6-17)19(22)21(28)26-9-8-14(12-26)20(27)24-16-4-7-18-15(10-16)11-23-25-18;3-2(4,5)1(6)7/h2-7,10-11,14,19H,8-9,12,22H2,1H3,(H,23,25)(H,24,27);(H,6,7)
InChIKeySMPFDQPMWQVHLM-UHFFFAOYSA-N
MW507.47 g/mol
LogP2.69
Rot. Bonds5

About 1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117072956) has the molecular formula C23H24F3N5O5 and a molecular weight of 507.47 g/mol. Its IUPAC name is 1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117072956
Molecular FormulaC23H24F3N5O5
Molecular Weight507.47 g/mol
Exact Mass507.17
IUPAC Name1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(N)C(=O)N2CCC(C(=O)Nc3ccc4[nH]ncc4c3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O3.C2HF3O2/c1-29-17-5-2-13(3-6-17)19(22)21(28)26-9-8-14(12-26)20(27)24-16-4-7-18-15(10-16)11-23-25-18;3-2(4,5)1(6)7/h2-7,10-11,14,19H,8-9,12,22H2,1H3,(H,23,25)(H,24,27);(H,6,7)
InChIKeySMPFDQPMWQVHLM-UHFFFAOYSA-N
XLogP2.69
TPSA150.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

CBP/p300-IN-17
CID 142504112
CBP/p300-IN-18
CID 163408981
(2R)-N-(1H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
CID 168279153
N-[(2R)-1-(1H-indazol-4-ylamino)-1-oxopropan-2-yl]-1-(4-methoxyphenyl)-N-methylcyclopentane-1-carboxamide
CID 168289401
US10233182, Example 64
CID 118417412
N-[(1S)-2-(1H-indazol-5-ylamino)-2-oxo-1-(4-phenylmethoxyphenyl)ethyl]hexanamide
CID 156014946
(2R)-N-(1H-indazol-5-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide
CID 142504335
(2R)-N-(1H-indazol-6-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide
CID 172448015
(3,3-difluoropyrrolidin-1-yl)-[5-[(5-fluoro-2-methoxyphenyl)methylamino]-1H-indazol-3-yl]methanone
CID 177378135
US12358907, Example 83
CID 154598118
US12358907, Example 98
CID 154598217
US12358907, Example 133
CID 154598240

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117072956) is 1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(C(N)C(=O)N2CCC(C(=O)Nc3ccc4[nH]ncc4c3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SMPFDQPMWQVHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3.C2HF3O2/c1-29-17-5-2-13(3-6-17)19(22)21(28)26-9-8-14(12-26)20(27)24-16-4-7-18-15(10-16)11-23-25-18;3-2(4,5)1(6)7/h2-7,10-11,14,19H,8-9,12,22H2,1H3,(H,23,25)(H,24,27);(H,6,7).
What are the key properties of 1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 507.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-2-(4-methoxyphenyl)acetyl]-N-(1H-indazol-5-yl)pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117072956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).