[6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol

C20H18F3N5O2 — CID 156815420

IUPAC[6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol
SMILESOCc1nc(-c2ncccn2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)13-2-5-18(26-10-13)30-14-6-9-28(11-14)17-4-3-15(27-16(17)12-29)19-24-7-1-8-25-19/h1-5,7-8,10,14,29H,6,9,11-12H2/t14-/m0/s1
InChIKeyOJUMCLWQJWXCPQ-AWEZNQCLSA-N
MW417.39 g/mol
LogP3.10
Rot. Bonds5

About [6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol

[6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol (PubChem CID 156815420) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is [6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol
PubChem CID156815420
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name[6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol
SMILESOCc1nc(-c2ncccn2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)13-2-5-18(26-10-13)30-14-6-9-28(11-14)17-4-3-15(27-16(17)12-29)19-24-7-1-8-25-19/h1-5,7-8,10,14,29H,6,9,11-12H2/t14-/m0/s1
InChIKeyOJUMCLWQJWXCPQ-AWEZNQCLSA-N
XLogP3.10
TPSA84.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol (CID 156815420) is [6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol is OCc1nc(-c2ncccn2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of [6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol?
The InChIKey is OJUMCLWQJWXCPQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c21-20(22,23)13-2-5-18(26-10-13)30-14-6-9-28(11-14)17-4-3-15(27-16(17)12-29)19-24-7-1-8-25-19/h1-5,7-8,10,14,29H,6,9,11-12H2/t14-/m0/s1.
What are the key properties of [6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol?
[6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol has a molecular weight of 417.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-pyrimidin-2-yl-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 156815420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).