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

C18H26F2N6O — CID 68810575

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
SMILESCC1CN(c2ncccn2)CCN1[C@@H]1CN[C@H](C(=O)N2CCC(F)(F)C2)C1
InChIInChI=1S/C18H26F2N6O/c1-13-11-24(17-21-4-2-5-22-17)7-8-26(13)14-9-15(23-10-14)16(27)25-6-3-18(19,20)12-25/h2,4-5,13-15,23H,3,6-12H2,1H3/t13?,14-,15-/m0/s1
InChIKeyFQRSXNKINQWMIL-FGRDXJNISA-N
MW380.44 g/mol
LogP0.59
Rot. Bonds3

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

(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (PubChem CID 68810575) 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-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
PubChem CID68810575
Molecular FormulaC18H26F2N6O
Molecular Weight380.44 g/mol
Exact Mass380.21
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
SMILESCC1CN(c2ncccn2)CCN1[C@@H]1CN[C@H](C(=O)N2CCC(F)(F)C2)C1
InChIInChI=1S/C18H26F2N6O/c1-13-11-24(17-21-4-2-5-22-17)7-8-26(13)14-9-15(23-10-14)16(27)25-6-3-18(19,20)12-25/h2,4-5,13-15,23H,3,6-12H2,1H3/t13?,14-,15-/m0/s1
InChIKeyFQRSXNKINQWMIL-FGRDXJNISA-N
XLogP0.59
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 ≤ 50.59
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-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (CID 68810575) is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone is CC1CN(c2ncccn2)CCN1[C@@H]1CN[C@H](C(=O)N2CCC(F)(F)C2)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The InChIKey is FQRSXNKINQWMIL-FGRDXJNISA-N. The full InChI is InChI=1S/C18H26F2N6O/c1-13-11-24(17-21-4-2-5-22-17)7-8-26(13)14-9-15(23-10-14)16(27)25-6-3-18(19,20)12-25/h2,4-5,13-15,23H,3,6-12H2,1H3/t13?,14-,15-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone has a molecular weight of 380.44 g/mol, XLogP of 0.59, 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-(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 68810575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).