[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone

C20H15F2N5OS — CID 167179431

IUPAC[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2cnn3cccnc23)n1)N1CCC[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H15F2N5OS/c21-12-4-5-15(22)13(9-12)17-3-1-7-26(17)20(28)16-11-29-19(25-16)14-10-24-27-8-2-6-23-18(14)27/h2,4-6,8-11,17H,1,3,7H2/t17-/m0/s1
InChIKeyDOJPBDTYIAMHEY-KRWDZBQOSA-N
MW411.44 g/mol
LogP4.11
Rot. Bonds3

About [(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone

[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone (PubChem CID 167179431) has the molecular formula C20H15F2N5OS and a molecular weight of 411.44 g/mol. Its IUPAC name is [(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone
PubChem CID167179431
Molecular FormulaC20H15F2N5OS
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2cnn3cccnc23)n1)N1CCC[C@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H15F2N5OS/c21-12-4-5-15(22)13(9-12)17-3-1-7-26(17)20(28)16-11-29-19(25-16)14-10-24-27-8-2-6-23-18(14)27/h2,4-6,8-11,17H,1,3,7H2/t17-/m0/s1
InChIKeyDOJPBDTYIAMHEY-KRWDZBQOSA-N
XLogP4.11
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone (CID 167179431) is [(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2cnn3cccnc23)n1)N1CCC[C@H]1c1cc(F)ccc1F.
What is the InChIKey of [(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is DOJPBDTYIAMHEY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H15F2N5OS/c21-12-4-5-15(22)13(9-12)17-3-1-7-26(17)20(28)16-11-29-19(25-16)14-10-24-27-8-2-6-23-18(14)27/h2,4-6,8-11,17H,1,3,7H2/t17-/m0/s1.
What are the key properties of [(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone?
[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 411.44 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-(2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 167179431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).