(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone

C20H31F2N7O — CID 68811990

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESCc1nc(C)nc(N2[C@H](C)CN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)C[C@@H]2C)n1
InChIInChI=1S/C20H31F2N7O/c1-12-9-28(10-13(2)29(12)19-25-14(3)24-15(4)26-19)16-7-17(23-8-16)18(30)27-6-5-20(21,22)11-27/h12-13,16-17,23H,5-11H2,1-4H3/t12-,13+,16-,17-/m0/s1
InChIKeyBRIYIMBGFZSZPH-RMHZUWNSSA-N
MW423.51 g/mol
LogP0.99
Rot. Bonds3

About (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone (PubChem CID 68811990) has the molecular formula C20H31F2N7O and a molecular weight of 423.51 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone
PubChem CID68811990
Molecular FormulaC20H31F2N7O
Molecular Weight423.51 g/mol
Exact Mass423.26
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone
SMILESCc1nc(C)nc(N2[C@H](C)CN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)C[C@@H]2C)n1
InChIInChI=1S/C20H31F2N7O/c1-12-9-28(10-13(2)29(12)19-25-14(3)24-15(4)26-19)16-7-17(23-8-16)18(30)27-6-5-20(21,22)11-27/h12-13,16-17,23H,5-11H2,1-4H3/t12-,13+,16-,17-/m0/s1
InChIKeyBRIYIMBGFZSZPH-RMHZUWNSSA-N
XLogP0.99
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone (CID 68811990) is (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone is Cc1nc(C)nc(N2[C@H](C)CN([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)C[C@@H]2C)n1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone?
The InChIKey is BRIYIMBGFZSZPH-RMHZUWNSSA-N. The full InChI is InChI=1S/C20H31F2N7O/c1-12-9-28(10-13(2)29(12)19-25-14(3)24-15(4)26-19)16-7-17(23-8-16)18(30)27-6-5-20(21,22)11-27/h12-13,16-17,23H,5-11H2,1-4H3/t12-,13+,16-,17-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone has a molecular weight of 423.51 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[(3S,5R)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3,5-dimethylpiperazin-1-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 68811990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).