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

C24H31F2N3O — CID 157025961

IUPAC(S)-[2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2ccnc(N3C[C@@H](F)[C@@H](F)C3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C24H31F2N3O/c1-16(2)17-5-7-18(8-6-17)24(30,23(3)14-28(4)15-23)19-9-10-27-22(11-19)29-12-20(25)21(26)13-29/h5-11,16,20-21,30H,12-15H2,1-4H3/t20-,21+,24-/m0/s1
InChIKeyDTNINVUIALSQEA-IMSXRSKXSA-N
MW415.53 g/mol
LogP3.89
Rot. Bonds5

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

(S)-[2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol (PubChem CID 157025961) has the molecular formula C24H31F2N3O and a molecular weight of 415.53 g/mol. Its IUPAC name is (S)-[2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol.

Molecular Properties

Compound Name(S)-[2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
PubChem CID157025961
Molecular FormulaC24H31F2N3O
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name(S)-[2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2ccnc(N3C[C@@H](F)[C@@H](F)C3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C24H31F2N3O/c1-16(2)17-5-7-18(8-6-17)24(30,23(3)14-28(4)15-23)19-9-10-27-22(11-19)29-12-20(25)21(26)13-29/h5-11,16,20-21,30H,12-15H2,1-4H3/t20-,21+,24-/m0/s1
InChIKeyDTNINVUIALSQEA-IMSXRSKXSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-[2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
The IUPAC name of (S)-[2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol (CID 157025961) is (S)-[2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol.
What is the SMILES notation for (S)-[2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
The canonical SMILES for (S)-[2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol is CC(C)c1ccc([C@](O)(c2ccnc(N3C[C@@H](F)[C@@H](F)C3)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of (S)-[2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
The InChIKey is DTNINVUIALSQEA-IMSXRSKXSA-N. The full InChI is InChI=1S/C24H31F2N3O/c1-16(2)17-5-7-18(8-6-17)24(30,23(3)14-28(4)15-23)19-9-10-27-22(11-19)29-12-20(25)21(26)13-29/h5-11,16,20-21,30H,12-15H2,1-4H3/t20-,21+,24-/m0/s1.
What are the key properties of (S)-[2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
(S)-[2-[(3S,4R)-3,4-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 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol is sourced from PubChem (CID 157025961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).