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

C23H29F2N3O — CID 167524132

IUPAC(S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2ccnc(N3C[C@@H](F)[C@@H](F)C3)c2)C2(C)CNC2)cc1
InChIInChI=1S/C23H29F2N3O/c1-15(2)16-4-6-17(7-5-16)23(29,22(3)13-26-14-22)18-8-9-27-21(10-18)28-11-19(24)20(25)12-28/h4-10,15,19-20,26,29H,11-14H2,1-3H3/t19-,20+,23-/m0/s1
InChIKeyBCVMTNYPDRJPLR-MZKRTTBSSA-N
MW401.50 g/mol
LogP3.55
Rot. Bonds5

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

(S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol (PubChem CID 167524132) has the molecular formula C23H29F2N3O and a molecular weight of 401.50 g/mol. Its IUPAC name is (S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol.

Molecular Properties

Compound Name(S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
PubChem CID167524132
Molecular FormulaC23H29F2N3O
Molecular Weight401.50 g/mol
Exact Mass401.23
IUPAC Name(S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2ccnc(N3C[C@@H](F)[C@@H](F)C3)c2)C2(C)CNC2)cc1
InChIInChI=1S/C23H29F2N3O/c1-15(2)16-4-6-17(7-5-16)23(29,22(3)13-26-14-22)18-8-9-27-21(10-18)28-11-19(24)20(25)12-28/h4-10,15,19-20,26,29H,11-14H2,1-3H3/t19-,20+,23-/m0/s1
InChIKeyBCVMTNYPDRJPLR-MZKRTTBSSA-N
XLogP3.55
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
The IUPAC name of (S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol (CID 167524132) is (S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol.
What is the SMILES notation for (S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
The canonical SMILES for (S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-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)CNC2)cc1.
What is the InChIKey of (S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
The InChIKey is BCVMTNYPDRJPLR-MZKRTTBSSA-N. The full InChI is InChI=1S/C23H29F2N3O/c1-15(2)16-4-6-17(7-5-16)23(29,22(3)13-26-14-22)18-8-9-27-21(10-18)28-11-19(24)20(25)12-28/h4-10,15,19-20,26,29H,11-14H2,1-3H3/t19-,20+,23-/m0/s1.
What are the key properties of (S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol?
(S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol has a molecular weight of 401.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol is sourced from PubChem (CID 167524132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).