(S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride

C23H30ClF2N3O — CID 175870331

IUPAC(S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride
SMILESCC(C)c1ccc([C@](O)(c2ccnc(N3CCC(F)(F)C3)c2)C2(C)CNC2)cc1.Cl
InChIInChI=1S/C23H29F2N3O.ClH/c1-16(2)17-4-6-18(7-5-17)23(29,21(3)13-26-14-21)19-8-10-27-20(12-19)28-11-9-22(24,25)15-28;/h4-8,10,12,16,26,29H,9,11,13-15H2,1-3H3;1H/t23-;/m0./s1
InChIKeyBQWMCYUFOQFYSG-BQAIUKQQSA-N
MW437.96 g/mol
LogP4.32
Rot. Bonds5

About (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride

(S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride (PubChem CID 175870331) has the molecular formula C23H30ClF2N3O and a molecular weight of 437.96 g/mol. Its IUPAC name is (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride.

Molecular Properties

Compound Name(S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride
PubChem CID175870331
Molecular FormulaC23H30ClF2N3O
Molecular Weight437.96 g/mol
Exact Mass437.20
IUPAC Name(S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride
SMILESCC(C)c1ccc([C@](O)(c2ccnc(N3CCC(F)(F)C3)c2)C2(C)CNC2)cc1.Cl
InChIInChI=1S/C23H29F2N3O.ClH/c1-16(2)17-4-6-18(7-5-17)23(29,21(3)13-26-14-21)19-8-10-27-20(12-19)28-11-9-22(24,25)15-28;/h4-8,10,12,16,26,29H,9,11,13-15H2,1-3H3;1H/t23-;/m0./s1
InChIKeyBQWMCYUFOQFYSG-BQAIUKQQSA-N
XLogP4.32
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride?
The IUPAC name of (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride (CID 175870331) is (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride.
What is the SMILES notation for (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride?
The canonical SMILES for (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride is CC(C)c1ccc([C@](O)(c2ccnc(N3CCC(F)(F)C3)c2)C2(C)CNC2)cc1.Cl.
What is the InChIKey of (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride?
The InChIKey is BQWMCYUFOQFYSG-BQAIUKQQSA-N. The full InChI is InChI=1S/C23H29F2N3O.ClH/c1-16(2)17-4-6-18(7-5-17)23(29,21(3)13-26-14-21)19-8-10-27-20(12-19)28-11-9-22(24,25)15-28;/h4-8,10,12,16,26,29H,9,11,13-15H2,1-3H3;1H/t23-;/m0./s1.
What are the key properties of (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride?
(S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride has a molecular weight of 437.96 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol;hydrochloride is sourced from PubChem (CID 175870331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).