(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone

C19H28F2N6O — CID 68810211

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESCCc1cnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)CC2)nc1
InChIInChI=1S/C19H28F2N6O/c1-2-14-10-23-18(24-11-14)26-7-5-25(6-8-26)15-9-16(22-12-15)17(28)27-4-3-19(20,21)13-27/h10-11,15-16,22H,2-9,12-13H2,1H3/t15-,16-/m0/s1
InChIKeySMPGDXPPGHGDHU-HOTGVXAUSA-N
MW394.47 g/mol
LogP0.76
Rot. Bonds4

About (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (PubChem CID 68810211) 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-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
PubChem CID68810211
Molecular FormulaC19H28F2N6O
Molecular Weight394.47 g/mol
Exact Mass394.23
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESCCc1cnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)CC2)nc1
InChIInChI=1S/C19H28F2N6O/c1-2-14-10-23-18(24-11-14)26-7-5-25(6-8-26)15-9-16(22-12-15)17(28)27-4-3-19(20,21)13-27/h10-11,15-16,22H,2-9,12-13H2,1H3/t15-,16-/m0/s1
InChIKeySMPGDXPPGHGDHU-HOTGVXAUSA-N
XLogP0.76
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.76
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-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (CID 68810211) is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is CCc1cnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)CC2)nc1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The InChIKey is SMPGDXPPGHGDHU-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H28F2N6O/c1-2-14-10-23-18(24-11-14)26-7-5-25(6-8-26)15-9-16(22-12-15)17(28)27-4-3-19(20,21)13-27/h10-11,15-16,22H,2-9,12-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone has a molecular weight of 394.47 g/mol, XLogP of 0.76, 4 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-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 68810211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).