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

C18H26F2N6O — CID 11682372

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESCc1ccnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)CC2)n1
InChIInChI=1S/C18H26F2N6O/c1-13-2-4-21-17(23-13)25-8-6-24(7-9-25)14-10-15(22-11-14)16(27)26-5-3-18(19,20)12-26/h2,4,14-15,22H,3,5-12H2,1H3/t14-,15-/m0/s1
InChIKeyJOEYRUNHVDLBCM-GJZGRUSLSA-N
MW380.44 g/mol
LogP0.51
Rot. Bonds3

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

(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (PubChem CID 11682372) has the molecular formula C18H26F2N6O and a molecular weight of 380.44 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
PubChem CID11682372
Molecular FormulaC18H26F2N6O
Molecular Weight380.44 g/mol
Exact Mass380.21
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESCc1ccnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)CC2)n1
InChIInChI=1S/C18H26F2N6O/c1-13-2-4-21-17(23-13)25-8-6-24(7-9-25)14-10-15(22-11-14)16(27)26-5-3-18(19,20)12-26/h2,4,14-15,22H,3,5-12H2,1H3/t14-,15-/m0/s1
InChIKeyJOEYRUNHVDLBCM-GJZGRUSLSA-N
XLogP0.51
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (CID 11682372) is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is Cc1ccnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)CC2)n1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The InChIKey is JOEYRUNHVDLBCM-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26F2N6O/c1-13-2-4-21-17(23-13)25-8-6-24(7-9-25)14-10-15(22-11-14)16(27)26-5-3-18(19,20)12-26/h2,4,14-15,22H,3,5-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone has a molecular weight of 380.44 g/mol, XLogP of 0.51, 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-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 11682372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).