N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid

C26H30F3N5O3 — CID 158338521

IUPACN-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cnc2[nH]ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O.C2HF3O2/c1-16-12-20(28-11-8-21(15-28)29-10-3-4-17(29)2)5-6-22(16)27-24(30)19-13-18-7-9-25-23(18)26-14-19;3-2(4,5)1(6)7/h5-7,9,12-14,17,21H,3-4,8,10-11,15H2,1-2H3,(H,25,26)(H,27,30);(H,6,7)/t17-,21-;/m0./s1
InChIKeySIIAFSQCJOWQPG-PVMVIUQGSA-N
MW517.55 g/mol
LogP4.82
Rot. Bonds4

About N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid

N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158338521) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID158338521
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC NameN-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cnc2[nH]ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O.C2HF3O2/c1-16-12-20(28-11-8-21(15-28)29-10-3-4-17(29)2)5-6-22(16)27-24(30)19-13-18-7-9-25-23(18)26-14-19;3-2(4,5)1(6)7/h5-7,9,12-14,17,21H,3-4,8,10-11,15H2,1-2H3,(H,25,26)(H,27,30);(H,6,7)/t17-,21-;/m0./s1
InChIKeySIIAFSQCJOWQPG-PVMVIUQGSA-N
XLogP4.82
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 158338521) is N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cnc2[nH]ccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SIIAFSQCJOWQPG-PVMVIUQGSA-N. The full InChI is InChI=1S/C24H29N5O.C2HF3O2/c1-16-12-20(28-11-8-21(15-28)29-10-3-4-17(29)2)5-6-22(16)27-24(30)19-13-18-7-9-25-23(18)26-14-19;3-2(4,5)1(6)7/h5-7,9,12-14,17,21H,3-4,8,10-11,15H2,1-2H3,(H,25,26)(H,27,30);(H,6,7)/t17-,21-;/m0./s1.
What are the key properties of N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 517.55 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158338521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).