N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide

C22H27F3N8OS — CID 123989575

IUPACN-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCC(NC(=O)CC)C3)nc2s1
InChIInChI=1S/C22H27F3N8OS/c1-3-5-14-10-15-18(31-8-9-33-16(12-31)29-30-20(33)22(23,24)25)27-21(28-19(15)35-14)32-7-6-13(11-32)26-17(34)4-2/h10,13H,3-9,11-12H2,1-2H3,(H,26,34)
InChIKeyPJDSNXSPSPRXHK-UHFFFAOYSA-N
MW508.57 g/mol
LogP3.38
Rot. Bonds6

About N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide

N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide (PubChem CID 123989575) has the molecular formula C22H27F3N8OS and a molecular weight of 508.57 g/mol. Its IUPAC name is N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
PubChem CID123989575
Molecular FormulaC22H27F3N8OS
Molecular Weight508.57 g/mol
Exact Mass508.20
IUPAC NameN-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCC(NC(=O)CC)C3)nc2s1
InChIInChI=1S/C22H27F3N8OS/c1-3-5-14-10-15-18(31-8-9-33-16(12-31)29-30-20(33)22(23,24)25)27-21(28-19(15)35-14)32-7-6-13(11-32)26-17(34)4-2/h10,13H,3-9,11-12H2,1-2H3,(H,26,34)
InChIKeyPJDSNXSPSPRXHK-UHFFFAOYSA-N
XLogP3.38
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide?
The IUPAC name of N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide (CID 123989575) is N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCC(NC(=O)CC)C3)nc2s1.
What is the InChIKey of N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide?
The InChIKey is PJDSNXSPSPRXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8OS/c1-3-5-14-10-15-18(31-8-9-33-16(12-31)29-30-20(33)22(23,24)25)27-21(28-19(15)35-14)32-7-6-13(11-32)26-17(34)4-2/h10,13H,3-9,11-12H2,1-2H3,(H,26,34).
What are the key properties of N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide?
N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide has a molecular weight of 508.57 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 123989575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).