2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol

C24H26F4N8OS — CID 165126643

IUPAC2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol
SMILESCc1cnc2nc(C3CC3)c(C(=O)NCc3ccc(/C(N)=N/C4=NCCNC4)c(F)c3)n2c1.FC(F)(F)S
InChIInChI=1S/C23H25FN8O.CHF3S/c1-13-9-29-23-31-19(15-3-4-15)20(32(23)12-13)22(33)28-10-14-2-5-16(17(24)8-14)21(25)30-18-11-26-6-7-27-18;2-1(3,4)5/h2,5,8-9,12,15,26H,3-4,6-7,10-11H2,1H3,(H,28,33)(H2,25,27,30);5H
InChIKeyOIRJJHOGQZPKQU-UHFFFAOYSA-N
MW550.59 g/mol
LogP3.13
Rot. Bonds5

About 2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol

2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol (PubChem CID 165126643) has the molecular formula C24H26F4N8OS and a molecular weight of 550.59 g/mol. Its IUPAC name is 2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol.

Molecular Properties

Compound Name2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol
PubChem CID165126643
Molecular FormulaC24H26F4N8OS
Molecular Weight550.59 g/mol
Exact Mass550.19
IUPAC Name2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol
SMILESCc1cnc2nc(C3CC3)c(C(=O)NCc3ccc(/C(N)=N/C4=NCCNC4)c(F)c3)n2c1.FC(F)(F)S
InChIInChI=1S/C23H25FN8O.CHF3S/c1-13-9-29-23-31-19(15-3-4-15)20(32(23)12-13)22(33)28-10-14-2-5-16(17(24)8-14)21(25)30-18-11-26-6-7-27-18;2-1(3,4)5/h2,5,8-9,12,15,26H,3-4,6-7,10-11H2,1H3,(H,28,33)(H2,25,27,30);5H
InChIKeyOIRJJHOGQZPKQU-UHFFFAOYSA-N
XLogP3.13
TPSA122.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-N-[[3-fluoro-4-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide
CID 171735345
2-cyclopropyl-6-methyl-N-[[4-(5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126768
2-cyclopropyl-N-[[5-fluoro-6-(7-fluoro-3-methyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-3-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;difluoromethanethiol
CID 165126729
2-cyclopropyl-6-methyl-N-[[4-(5-propan-2-ylsulfanyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126619
[1-[4-[[(2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carbonyl)amino]methyl]-2-fluorophenyl]-5,6-dihydro-1,2,4-triazin-4-yl]thallium
CID 165126504
2-ethyl-N-[[3-(1,2,4,5,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126726
N-[[6-[3-cyclopropyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-5-fluoro-3-pyridinyl]methyl]-2-ethyl-6-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 165126555
N-[(4-fluorophenyl)methyl]-4-methyl-2-piperidin-4-ylpyrimidine-5-carboxamide
CID 110082218
2-ethyl-6-methyl-N-[[4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126629
N-[[3-fluoro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 163202255
N-[(4-fluorophenyl)methyl]-6-methyl-2-[1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42868042
N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide
CID 92639497

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol?
The IUPAC name of 2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol (CID 165126643) is 2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol.
What is the SMILES notation for 2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol?
The canonical SMILES for 2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol is Cc1cnc2nc(C3CC3)c(C(=O)NCc3ccc(/C(N)=N/C4=NCCNC4)c(F)c3)n2c1.FC(F)(F)S.
What is the InChIKey of 2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol?
The InChIKey is OIRJJHOGQZPKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O.CHF3S/c1-13-9-29-23-31-19(15-3-4-15)20(32(23)12-13)22(33)28-10-14-2-5-16(17(24)8-14)21(25)30-18-11-26-6-7-27-18;2-1(3,4)5/h2,5,8-9,12,15,26H,3-4,6-7,10-11H2,1H3,(H,28,33)(H2,25,27,30);5H.
What are the key properties of 2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol?
2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol has a molecular weight of 550.59 g/mol, XLogP of 3.13, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[[3-fluoro-4-[N'-(1,2,3,6-tetrahydropyrazin-5-yl)carbamimidoyl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide;trifluoromethanethiol is sourced from PubChem (CID 165126643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).