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

C24H31F2N3O — CID 157025833

IUPAC(S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2ccnc(N3CCC(F)(F)C3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C24H31F2N3O/c1-17(2)18-5-7-19(8-6-18)24(30,22(3)14-28(4)15-22)20-9-11-27-21(13-20)29-12-10-23(25,26)16-29/h5-9,11,13,17,30H,10,12,14-16H2,1-4H3/t24-/m0/s1
InChIKeyHZEANOMEIDQSJZ-DEOSSOPVSA-N
MW415.53 g/mol
LogP4.24
Rot. Bonds5

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

(S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol (PubChem CID 157025833) has the molecular formula C24H31F2N3O and a molecular weight of 415.53 g/mol. Its IUPAC name is (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol.

Molecular Properties

Compound Name(S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
PubChem CID157025833
Molecular FormulaC24H31F2N3O
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name(S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2ccnc(N3CCC(F)(F)C3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C24H31F2N3O/c1-17(2)18-5-7-19(8-6-18)24(30,22(3)14-28(4)15-22)20-9-11-27-21(13-20)29-12-10-23(25,26)16-29/h5-9,11,13,17,30H,10,12,14-16H2,1-4H3/t24-/m0/s1
InChIKeyHZEANOMEIDQSJZ-DEOSSOPVSA-N
XLogP4.24
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
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]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
The IUPAC name of (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol (CID 157025833) is (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol.
What is the SMILES notation for (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
The canonical SMILES for (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol is CC(C)c1ccc([C@](O)(c2ccnc(N3CCC(F)(F)C3)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
The InChIKey is HZEANOMEIDQSJZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31F2N3O/c1-17(2)18-5-7-19(8-6-18)24(30,22(3)14-28(4)15-22)20-9-11-27-21(13-20)29-12-10-23(25,26)16-29/h5-9,11,13,17,30H,10,12,14-16H2,1-4H3/t24-/m0/s1.
What are the key properties of (S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
(S)-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol has a molecular weight of 415.53 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 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]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol is sourced from PubChem (CID 157025833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).