4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine

C24H21F2N5OS — CID 167450282

IUPAC4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine
SMILESFC1(F)C[C@H](c2csc(Nc3ncccc3OCc3ccncc3)n2)N(c2ccccc2)C1
InChIInChI=1S/C24H21F2N5OS/c25-24(26)13-20(31(16-24)18-5-2-1-3-6-18)19-15-33-23(29-19)30-22-21(7-4-10-28-22)32-14-17-8-11-27-12-9-17/h1-12,15,20H,13-14,16H2,(H,28,29,30)/t20-/m1/s1
InChIKeyJIGJACZMYHKQOH-HXUWFJFHSA-N
MW465.53 g/mol
LogP5.84
Rot. Bonds7

About 4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine

4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 167450282) has the molecular formula C24H21F2N5OS and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine
PubChem CID167450282
Molecular FormulaC24H21F2N5OS
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine
SMILESFC1(F)C[C@H](c2csc(Nc3ncccc3OCc3ccncc3)n2)N(c2ccccc2)C1
InChIInChI=1S/C24H21F2N5OS/c25-24(26)13-20(31(16-24)18-5-2-1-3-6-18)19-15-33-23(29-19)30-22-21(7-4-10-28-22)32-14-17-8-11-27-12-9-17/h1-12,15,20H,13-14,16H2,(H,28,29,30)/t20-/m1/s1
InChIKeyJIGJACZMYHKQOH-HXUWFJFHSA-N
XLogP5.84
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine (CID 167450282) is 4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine is FC1(F)C[C@H](c2csc(Nc3ncccc3OCc3ccncc3)n2)N(c2ccccc2)C1.
What is the InChIKey of 4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine?
The InChIKey is JIGJACZMYHKQOH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H21F2N5OS/c25-24(26)13-20(31(16-24)18-5-2-1-3-6-18)19-15-33-23(29-19)30-22-21(7-4-10-28-22)32-14-17-8-11-27-12-9-17/h1-12,15,20H,13-14,16H2,(H,28,29,30)/t20-/m1/s1.
What are the key properties of 4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine?
4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 465.53 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4,4-difluoro-1-phenylpyrrolidin-2-yl]-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 167450282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).