1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone

C18H26F2N6O — CID 123818259

IUPAC1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone
SMILESO=C(CC1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C18H26F2N6O/c19-18(20)2-5-26(13-18)16(27)11-14-10-15(12-23-14)24-6-8-25(9-7-24)17-21-3-1-4-22-17/h1,3-4,14-15,23H,2,5-13H2
InChIKeyPNTOZWNPRPKATD-UHFFFAOYSA-N
MW380.44 g/mol
LogP0.59
Rot. Bonds4

About 1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone

1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone (PubChem CID 123818259) has the molecular formula C18H26F2N6O and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone
PubChem CID123818259
Molecular FormulaC18H26F2N6O
Molecular Weight380.44 g/mol
Exact Mass380.21
IUPAC Name1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone
SMILESO=C(CC1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C18H26F2N6O/c19-18(20)2-5-26(13-18)16(27)11-14-10-15(12-23-14)24-6-8-25(9-7-24)17-21-3-1-4-22-17/h1,3-4,14-15,23H,2,5-13H2
InChIKeyPNTOZWNPRPKATD-UHFFFAOYSA-N
XLogP0.59
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3,3-difluoroazetidin-1-yl)-[(4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
CID 68812549
[(2S,4S)-4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 68810356
6-[4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 68811565
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
2-cyclopropyl-1-(10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)ethanone
CID 131649680
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119827979
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-[6-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone
CID 68809761
1-(4,4-difluoropiperidin-1-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
CID 171992794
1-(2,8-diazaspiro[4.5]decan-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 91839669
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one
CID 4887926
2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl chloride
CID 39255813
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone (CID 123818259) is 1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone is O=C(CC1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone?
The InChIKey is PNTOZWNPRPKATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N6O/c19-18(20)2-5-26(13-18)16(27)11-14-10-15(12-23-14)24-6-8-25(9-7-24)17-21-3-1-4-22-17/h1,3-4,14-15,23H,2,5-13H2.
What are the key properties of 1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone?
1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone has a molecular weight of 380.44 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 123818259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).