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

C18H27FN6O — CID 68810819

IUPAC(3-fluoropyrrolidin-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)C4)C3)CC2)n1
InChIInChI=1S/C18H27FN6O/c1-13-2-4-20-18(22-13)24-8-6-23(7-9-24)15-10-16(21-11-15)17(26)25-5-3-14(19)12-25/h2,4,14-16,21H,3,5-12H2,1H3/t14?,15-,16-/m0/s1
InChIKeyRNZYJTOMGLDHRF-YVZMLIKISA-N
MW362.45 g/mol
LogP0.21
Rot. Bonds3

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

(3-fluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (PubChem CID 68810819) has the molecular formula C18H27FN6O and a molecular weight of 362.45 g/mol. Its IUPAC name is (3-fluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3-fluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
PubChem CID68810819
Molecular FormulaC18H27FN6O
Molecular Weight362.45 g/mol
Exact Mass362.22
IUPAC Name(3-fluoropyrrolidin-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)C4)C3)CC2)n1
InChIInChI=1S/C18H27FN6O/c1-13-2-4-20-18(22-13)24-8-6-23(7-9-24)15-10-16(21-11-15)17(26)25-5-3-14(19)12-25/h2,4,14-16,21H,3,5-12H2,1H3/t14?,15-,16-/m0/s1
InChIKeyRNZYJTOMGLDHRF-YVZMLIKISA-N
XLogP0.21
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (3-fluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone (CID 68810819) is (3-fluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3-fluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (3-fluoropyrrolidin-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)C4)C3)CC2)n1.
What is the InChIKey of (3-fluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
The InChIKey is RNZYJTOMGLDHRF-YVZMLIKISA-N. The full InChI is InChI=1S/C18H27FN6O/c1-13-2-4-20-18(22-13)24-8-6-23(7-9-24)15-10-16(21-11-15)17(26)25-5-3-14(19)12-25/h2,4,14-16,21H,3,5-12H2,1H3/t14?,15-,16-/m0/s1.
What are the key properties of (3-fluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone?
(3-fluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone has a molecular weight of 362.45 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 68810819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).