(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone

C19H28F2N6O — CID 68811516

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESCc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)CC2)nc(C)n1
InChIInChI=1S/C19H28F2N6O/c1-13-9-17(24-14(2)23-13)26-7-5-25(6-8-26)15-10-16(22-11-15)18(28)27-4-3-19(20,21)12-27/h9,15-16,22H,3-8,10-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyWOFRCDALVCETCV-HOTGVXAUSA-N
MW394.47 g/mol
LogP0.81
Rot. Bonds3

About (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (PubChem CID 68811516) has the molecular formula C19H28F2N6O and a molecular weight of 394.47 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
PubChem CID68811516
Molecular FormulaC19H28F2N6O
Molecular Weight394.47 g/mol
Exact Mass394.23
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESCc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)CC2)nc(C)n1
InChIInChI=1S/C19H28F2N6O/c1-13-9-17(24-14(2)23-13)26-7-5-25(6-8-26)15-10-16(22-11-15)18(28)27-4-3-19(20,21)12-27/h9,15-16,22H,3-8,10-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyWOFRCDALVCETCV-HOTGVXAUSA-N
XLogP0.81
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-((3s,4s)-4-Amino-1-(6-(3,3-difluoropyrrolidin-1-yl)-2-methylpyrimidin-4-yl)pyrrolidin-3-yl)-5,5-difluoropiperidin-2-one
CID 53324213
N-cycloheptyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91809845
N-cyclopropyl-4-(6-methyl-2-propyl-4-pyrimidinyl)-2-piperazinecarboxamide
CID 56903950
N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56918316
5-((4,6-Dimethylpyrimidin-2-yl)amino)-1-methylpiperidin-2-one
CID 64668602
(2S,4R)-4-amino-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 70710527
(4S)-4-amino-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-N-ethyl-L-prolinamide
CID 70757415
(4R)-4-amino-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N,N-diethyl-L-prolinamide
CID 70766730
(2S,4S)-4-amino-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide
CID 70775966
(4S)-4-amino-N-ethyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-L-prolinamide
CID 70776865
N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-4-(1-piperidinyl)butanamide
CID 72873319
3-(1-methyl-2-piperidinyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}propanamide
CID 72936838

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (CID 68811516) is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)CC2)nc(C)n1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The InChIKey is WOFRCDALVCETCV-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H28F2N6O/c1-13-9-17(24-14(2)23-13)26-7-5-25(6-8-26)15-10-16(22-11-15)18(28)27-4-3-19(20,21)12-27/h9,15-16,22H,3-8,10-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone has a molecular weight of 394.47 g/mol, XLogP of 0.81, 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-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 68811516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).