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

C22H23F4N5O — CID 58513694

IUPAC(3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cc(Nc2ncc(F)c(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F4N5O/c1-13-5-16(22(24,25)26)7-17(6-13)28-21-27-8-19(23)20(29-21)31-9-14(2)15(11-31)10-30-4-3-18(32)12-30/h5-9,11,18,32H,3-4,10,12H2,1-2H3,(H,27,28,29)/t18-/m1/s1
InChIKeySZKJNXBHCVJKGZ-GOSISDBHSA-N
MW449.45 g/mol
LogP4.35
Rot. Bonds5

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

(3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 58513694) has the molecular formula C22H23F4N5O and a molecular weight of 449.45 g/mol. Its IUPAC name is (3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
PubChem CID58513694
Molecular FormulaC22H23F4N5O
Molecular Weight449.45 g/mol
Exact Mass449.18
IUPAC Name(3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cc(Nc2ncc(F)c(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F4N5O/c1-13-5-16(22(24,25)26)7-17(6-13)28-21-27-8-19(23)20(29-21)31-9-14(2)15(11-31)10-30-4-3-18(32)12-30/h5-9,11,18,32H,3-4,10,12H2,1-2H3,(H,27,28,29)/t18-/m1/s1
InChIKeySZKJNXBHCVJKGZ-GOSISDBHSA-N
XLogP4.35
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol (CID 58513694) is (3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol is Cc1cc(Nc2ncc(F)c(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is SZKJNXBHCVJKGZ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23F4N5O/c1-13-5-16(22(24,25)26)7-17(6-13)28-21-27-8-19(23)20(29-21)31-9-14(2)15(11-31)10-30-4-3-18(32)12-30/h5-9,11,18,32H,3-4,10,12H2,1-2H3,(H,27,28,29)/t18-/m1/s1.
What are the key properties of (3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 449.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-[5-fluoro-2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 58513694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).