(3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol

C23H26F3N5O — CID 53233427

IUPAC(3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cc(C)cc(Nc2ncc(C(F)(F)F)c(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)c1
InChIInChI=1S/C23H26F3N5O/c1-14-6-15(2)8-18(7-14)28-22-27-9-20(23(24,25)26)21(29-22)31-10-16(3)17(12-31)11-30-5-4-19(32)13-30/h6-10,12,19,32H,4-5,11,13H2,1-3H3,(H,27,28,29)/t19-/m1/s1
InChIKeyBDKKSQQENDGMGD-LJQANCHMSA-N
MW445.49 g/mol
LogP4.52
Rot. Bonds5

About (3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 53233427) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is (3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
PubChem CID53233427
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name(3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cc(C)cc(Nc2ncc(C(F)(F)F)c(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)c1
InChIInChI=1S/C23H26F3N5O/c1-14-6-15(2)8-18(7-14)28-22-27-9-20(23(24,25)26)21(29-22)31-10-16(3)17(12-31)11-30-5-4-19(32)13-30/h6-10,12,19,32H,4-5,11,13H2,1-3H3,(H,27,28,29)/t19-/m1/s1
InChIKeyBDKKSQQENDGMGD-LJQANCHMSA-N
XLogP4.52
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol (CID 53233427) is (3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol is Cc1cc(C)cc(Nc2ncc(C(F)(F)F)c(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)c1.
What is the InChIKey of (3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is BDKKSQQENDGMGD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-14-6-15(2)8-18(7-14)28-22-27-9-20(23(24,25)26)21(29-22)31-10-16(3)17(12-31)11-30-5-4-19(32)13-30/h6-10,12,19,32H,4-5,11,13H2,1-3H3,(H,27,28,29)/t19-/m1/s1.
What are the key properties of (3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 445.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-[2-(3,5-dimethylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 53233427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).