3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H30F6N6O6 — CID 155838504

IUPAC3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC(=O)N1CCN(c2ccc3ccc(C(=O)NCc4ccncc4)cn23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N6O2.2C2HF3O2/c1-26(2)17-22(30)28-13-11-27(12-14-28)21-6-5-20-4-3-19(16-29(20)21)23(31)25-15-18-7-9-24-10-8-18;2*3-2(4,5)1(6)7/h3-10,16H,11-15,17H2,1-2H3,(H,25,31);2*(H,6,7)
InChIKeyMUABWRLWPXGEHD-UHFFFAOYSA-N
MW648.56 g/mol
LogP2.74
Rot. Bonds6

About 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838504) has the molecular formula C27H30F6N6O6 and a molecular weight of 648.56 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838504
Molecular FormulaC27H30F6N6O6
Molecular Weight648.56 g/mol
Exact Mass648.21
IUPAC Name3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC(=O)N1CCN(c2ccc3ccc(C(=O)NCc4ccncc4)cn23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N6O2.2C2HF3O2/c1-26(2)17-22(30)28-13-11-27(12-14-28)21-6-5-20-4-3-19(16-29(20)21)23(31)25-15-18-7-9-24-10-8-18;2*3-2(4,5)1(6)7/h3-10,16H,11-15,17H2,1-2H3,(H,25,31);2*(H,6,7)
InChIKeyMUABWRLWPXGEHD-UHFFFAOYSA-N
XLogP2.74
TPSA147.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.56
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]indolizine-6-carboxamide
CID 97448020
3-(4-methylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide
CID 97447891
3-[4-(dimethylcarbamoyl)piperazin-1-yl]-N-propylindolizine-6-carboxamide
CID 97448044
3-(4-acetylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)indolizine-6-carboxamide
CID 97447967
3-(4-acetylpiperazin-1-yl)-N-(2-phenylethyl)indolizine-6-carboxamide
CID 97447966
3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155851701
N-benzyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 46943272
3-(4-acetylpiperazin-1-yl)-N-(2-pyridin-2-ylethyl)indolizine-6-carboxamide
CID 97447978
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
4-(4-methylpiperidine-1-carbonyl)-N-(pyridin-4-ylmethyl)benzamide
CID 109044877
9-[2-(dimethylamino)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155855500
N-[2-(dimethylamino)-2-oxoethyl]-3-[4-(2-methoxyethyl)piperazin-1-yl]indolizine-6-carboxamide
CID 97447902

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155838504) is 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CC(=O)N1CCN(c2ccc3ccc(C(=O)NCc4ccncc4)cn23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MUABWRLWPXGEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2.2C2HF3O2/c1-26(2)17-22(30)28-13-11-27(12-14-28)21-6-5-20-4-3-19(16-29(20)21)23(31)25-15-18-7-9-24-10-8-18;2*3-2(4,5)1(6)7/h3-10,16H,11-15,17H2,1-2H3,(H,25,31);2*(H,6,7).
What are the key properties of 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 648.56 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-N-(pyridin-4-ylmethyl)indolizine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).