2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride

C18H28Cl2F3N5O — CID 120811376

IUPAC2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride
SMILESCC1CCN(c2cc(C(=O)NCC(N3CCNCC3)C(F)(F)F)ccn2)C1.Cl.Cl
InChIInChI=1S/C18H26F3N5O.2ClH/c1-13-3-7-26(12-13)16-10-14(2-4-23-16)17(27)24-11-15(18(19,20)21)25-8-5-22-6-9-25;;/h2,4,10,13,15,22H,3,5-9,11-12H2,1H3,(H,24,27);2*1H
InChIKeyKRKCJMOFEDVUQY-UHFFFAOYSA-N
MW458.36 g/mol
LogP2.34
Rot. Bonds5

About 2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride

2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride (PubChem CID 120811376) has the molecular formula C18H28Cl2F3N5O and a molecular weight of 458.36 g/mol. Its IUPAC name is 2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride
PubChem CID120811376
Molecular FormulaC18H28Cl2F3N5O
Molecular Weight458.36 g/mol
Exact Mass457.16
IUPAC Name2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride
SMILESCC1CCN(c2cc(C(=O)NCC(N3CCNCC3)C(F)(F)F)ccn2)C1.Cl.Cl
InChIInChI=1S/C18H26F3N5O.2ClH/c1-13-3-7-26(12-13)16-10-14(2-4-23-16)17(27)24-11-15(18(19,20)21)25-8-5-22-6-9-25;;/h2,4,10,13,15,22H,3,5-9,11-12H2,1H3,(H,24,27);2*1H
InChIKeyKRKCJMOFEDVUQY-UHFFFAOYSA-N
XLogP2.34
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride with MolForge

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Related Compounds

(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
Org-13011
CID 9907401
N-(pyrazin-2-yl)pyridine-4-carboxamide
CID 1247097
1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-4-yl]piperidin-1-yl]ethanone
CID 90067588
N-methyl-N-[(3S)-1-[6-(2-methylbutan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
CID 146637370
N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide
CID 146637411
N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 3040782
4-fluoro-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16278323
N-{4-[2-(4-Pyridin-2-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-benzamide
CID 15045457
cis-(3,3-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565871
cis-2-(4-((3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl)piperazin-1-yl)nicotinonitrile
CID 44565872
(2S,4S)-4-fluoro-1-(2-(1-(5-(trifluoromethyl)pyridin-2-yl)piperidin-4-ylamino)acetyl)pyrrolidine-2-carbonitrile
CID 44567750

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride?
The IUPAC name of 2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride (CID 120811376) is 2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride is CC1CCN(c2cc(C(=O)NCC(N3CCNCC3)C(F)(F)F)ccn2)C1.Cl.Cl.
What is the InChIKey of 2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride?
The InChIKey is KRKCJMOFEDVUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O.2ClH/c1-13-3-7-26(12-13)16-10-14(2-4-23-16)17(27)24-11-15(18(19,20)21)25-8-5-22-6-9-25;;/h2,4,10,13,15,22H,3,5-9,11-12H2,1H3,(H,24,27);2*1H.
What are the key properties of 2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride?
2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride has a molecular weight of 458.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrrolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120811376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).