(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone

C17H24F2N6O — CID 44565870

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3cnccn3)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C17H24F2N6O/c18-17(19)1-4-25(12-17)16(26)14-9-13(10-22-14)23-5-7-24(8-6-23)15-11-20-2-3-21-15/h2-3,11,13-14,22H,1,4-10,12H2/t13-,14-/m0/s1
InChIKeyXFZMONZBKARRRP-KBPBESRZSA-N
MW366.42 g/mol
LogP0.20
Rot. Bonds3

About (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (PubChem CID 44565870) has the molecular formula C17H24F2N6O and a molecular weight of 366.42 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
PubChem CID44565870
Molecular FormulaC17H24F2N6O
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3cnccn3)CC2)CN1)N1CCC(F)(F)C1
InChIInChI=1S/C17H24F2N6O/c18-17(19)1-4-25(12-17)16(26)14-9-13(10-22-14)23-5-7-24(8-6-23)15-11-20-2-3-21-15/h2-3,11,13-14,22H,1,4-10,12H2/t13-,14-/m0/s1
InChIKeyXFZMONZBKARRRP-KBPBESRZSA-N
XLogP0.20
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-piperidinyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)prolinamide dihydrochloride
CID 56759612
1-butanoyl-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 75508740
(2S)-4,4-Difluoro-1-[2-[[1-(2-pyrazinyl)-4-piperidinyl]amino]acetyl]-2-pyrrolidinecarbonitrile
CID 10308936
(2S,4S)-4-fluoro-1-[2-[(8-pyrazin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 58817832
(2S,4R)-4-Fluoro-N-(pyrazin-2-yl)pyrrolidine-2-carboxamide
CID 59436310
(S)-4,4-Difluoro-N-(pyrazin-2-yl)pyrrolidine-2-carboxamide
CID 59436448
(2S)-4,4-difluoro-1-[2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67000368
1-(3,3-Difluoropyrrolidin-1-yl)-2-[(1-pyrazin-2-ylpiperidin-4-yl)amino]ethanone
CID 67000785
4,4-difluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 68474196
4,4-Difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 68474354
3-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 68810220
3-[4-[(3S,5S)-5-[(3S,4R)-3,4-difluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 68810297

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (CID 44565870) is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](N2CCN(c3cnccn3)CC2)CN1)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The InChIKey is XFZMONZBKARRRP-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24F2N6O/c18-17(19)1-4-25(12-17)16(26)14-9-13(10-22-14)23-5-7-24(8-6-23)15-11-20-2-3-21-15/h2-3,11,13-14,22H,1,4-10,12H2/t13-,14-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone has a molecular weight of 366.42 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 44565870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).