(3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol

C21H19F3N4O — CID 156866192

IUPAC(3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCc1ccncc1-c1nc(-c2ccc(C(F)(F)F)cc2)cc(N2CC[C@H](O)C2)n1
InChIInChI=1S/C21H19F3N4O/c1-13-6-8-25-11-17(13)20-26-18(10-19(27-20)28-9-7-16(29)12-28)14-2-4-15(5-3-14)21(22,23)24/h2-6,8,10-11,16,29H,7,9,12H2,1H3/t16-/m0/s1
InChIKeyUOBDPRDMBHVNTR-INIZCTEOSA-N
MW400.40 g/mol
LogP4.10
Rot. Bonds3

About (3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol

(3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 156866192) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is (3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID156866192
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name(3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCc1ccncc1-c1nc(-c2ccc(C(F)(F)F)cc2)cc(N2CC[C@H](O)C2)n1
InChIInChI=1S/C21H19F3N4O/c1-13-6-8-25-11-17(13)20-26-18(10-19(27-20)28-9-7-16(29)12-28)14-2-4-15(5-3-14)21(22,23)24/h2-6,8,10-11,16,29H,7,9,12H2,1H3/t16-/m0/s1
InChIKeyUOBDPRDMBHVNTR-INIZCTEOSA-N
XLogP4.10
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol
CID 156866330
[(3S,4S)-3-fluoro-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 156866164
[4-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-2-yl]methanol
CID 175342084
(3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 156866137
1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol
CID 156865963
(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 94895243
(3S)-1-(3-methyl-4-pyridinyl)pyrrolidin-3-ol
CID 104892823
1-[8-[2-fluoro-4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-2-yl]pyrrolidin-3-ol
CID 144843563
(3R)-1-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]pyrrolidin-3-ol
CID 167833801
4-[5-[6-(3-hydroxypyrrolidin-1-yl)-2-pyridin-3-ylpyrimidin-4-yl]-2-pyridinyl]morpholin-3-one
CID 175342176
1-[6-phenyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-ol
CID 11553437
1-[2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 74234331

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol (CID 156866192) is (3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol is Cc1ccncc1-c1nc(-c2ccc(C(F)(F)F)cc2)cc(N2CC[C@H](O)C2)n1.
What is the InChIKey of (3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is UOBDPRDMBHVNTR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-13-6-8-25-11-17(13)20-26-18(10-19(27-20)28-9-7-16(29)12-28)14-2-4-15(5-3-14)21(22,23)24/h2-6,8,10-11,16,29H,7,9,12H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol?
(3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 400.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-methyl-3-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 156866192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).