2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole

C22H21F2N5S — CID 45205117

IUPAC2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
SMILESFc1ccc(F)c(-c2cn[nH]c2C2CCCN(Cc3cccn3-c3nccs3)C2)c1
InChIInChI=1S/C22H21F2N5S/c23-16-5-6-20(24)18(11-16)19-12-26-27-21(19)15-3-1-8-28(13-15)14-17-4-2-9-29(17)22-25-7-10-30-22/h2,4-7,9-12,15H,1,3,8,13-14H2,(H,26,27)
InChIKeyFOJDJXZHSWEPOC-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.98
Rot. Bonds5

About 2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole

2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole (PubChem CID 45205117) has the molecular formula C22H21F2N5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
PubChem CID45205117
Molecular FormulaC22H21F2N5S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
SMILESFc1ccc(F)c(-c2cn[nH]c2C2CCCN(Cc3cccn3-c3nccs3)C2)c1
InChIInChI=1S/C22H21F2N5S/c23-16-5-6-20(24)18(11-16)19-12-26-27-21(19)15-3-1-8-28(13-15)14-17-4-2-9-29(17)22-25-7-10-30-22/h2,4-7,9-12,15H,1,3,8,13-14H2,(H,26,27)
InChIKeyFOJDJXZHSWEPOC-UHFFFAOYSA-N
XLogP4.98
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
CID 45225734
3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine
CID 45171512
(3R)-N-(3-fluorophenyl)-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidin-3-amine
CID 42311344
2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 45228936
2-[[(3R)-3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 42472821
1-[(2,4-difluorophenyl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45234631
2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
CID 45168258
(3S)-1-[(2,6-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401706
2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 56718757
2-[2-[[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine
CID 29208732
3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(thiophen-2-ylmethyl)piperidine
CID 45237286
1-[(2,4-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45216943

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole?
The IUPAC name of 2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole (CID 45205117) is 2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole is Fc1ccc(F)c(-c2cn[nH]c2C2CCCN(Cc3cccn3-c3nccs3)C2)c1.
What is the InChIKey of 2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole?
The InChIKey is FOJDJXZHSWEPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5S/c23-16-5-6-20(24)18(11-16)19-12-26-27-21(19)15-3-1-8-28(13-15)14-17-4-2-9-29(17)22-25-7-10-30-22/h2,4-7,9-12,15H,1,3,8,13-14H2,(H,26,27).
What are the key properties of 2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole?
2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole has a molecular weight of 425.51 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole is sourced from PubChem (CID 45205117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).