5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide

C25H24F2N6OS — CID 146257028

IUPAC5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide
SMILESCOc1ccc(CNc2nn3cnc(N4CCCC4c4cc(F)ccc4F)cc3c2C(N)=S)cc1
InChIInChI=1S/C25H24F2N6OS/c1-34-17-7-4-15(5-8-17)13-29-25-23(24(28)35)21-12-22(30-14-33(21)31-25)32-10-2-3-20(32)18-11-16(26)6-9-19(18)27/h4-9,11-12,14,20H,2-3,10,13H2,1H3,(H2,28,35)(H,29,31)
InChIKeyXOYVMTVPSOJUGE-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.60
Rot. Bonds7

About 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide

5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide (PubChem CID 146257028) has the molecular formula C25H24F2N6OS and a molecular weight of 494.57 g/mol. Its IUPAC name is 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide.

Molecular Properties

Compound Name5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide
PubChem CID146257028
Molecular FormulaC25H24F2N6OS
Molecular Weight494.57 g/mol
Exact Mass494.17
IUPAC Name5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide
SMILESCOc1ccc(CNc2nn3cnc(N4CCCC4c4cc(F)ccc4F)cc3c2C(N)=S)cc1
InChIInChI=1S/C25H24F2N6OS/c1-34-17-7-4-15(5-8-17)13-29-25-23(24(28)35)21-12-22(30-14-33(21)31-25)32-10-2-3-20(32)18-11-16(26)6-9-19(18)27/h4-9,11-12,14,20H,2-3,10,13H2,1H3,(H2,28,35)(H,29,31)
InChIKeyXOYVMTVPSOJUGE-UHFFFAOYSA-N
XLogP4.60
TPSA80.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139449663
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134480598
2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-c]pyrimidine-3-carboxylic acid
CID 146257068
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(ethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449700
1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(4-methoxyphenyl)urea
CID 58334478
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449703
2-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 160920001
2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide
CID 139455205
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449691
6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(6-fluoro-2-pyridinyl)imidazo[1,2-b]pyridazine
CID 58335520
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]imidazo[4,5-b]pyridine-3-carboxamide
CID 156771226
fluoro 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 166763914

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide?
The IUPAC name of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide (CID 146257028) is 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide.
What is the SMILES notation for 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide?
The canonical SMILES for 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide is COc1ccc(CNc2nn3cnc(N4CCCC4c4cc(F)ccc4F)cc3c2C(N)=S)cc1.
What is the InChIKey of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide?
The InChIKey is XOYVMTVPSOJUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6OS/c1-34-17-7-4-15(5-8-17)13-29-25-23(24(28)35)21-12-22(30-14-33(21)31-25)32-10-2-3-20(32)18-11-16(26)6-9-19(18)27/h4-9,11-12,14,20H,2-3,10,13H2,1H3,(H2,28,35)(H,29,31).
What are the key properties of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide?
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide has a molecular weight of 494.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-c]pyrimidine-3-carbothioamide is sourced from PubChem (CID 146257028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).