N-[(3S)-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]pyridine-2-carboxamide

C25H26F3N9OS — CID 58333934

IUPACN-[(3S)-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]pyridine-2-carboxamide
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC[C@H](NC(=O)c4ccccn4)C3)nc2s1
InChIInChI=1S/C25H26F3N9OS/c1-2-5-16-12-17-20(35-10-11-37-19(14-35)33-34-23(37)25(26,27)28)31-24(32-22(17)39-16)36-9-7-15(13-36)30-21(38)18-6-3-4-8-29-18/h3-4,6,8,12,15H,2,5,7,9-11,13-14H2,1H3,(H,30,38)/t15-/m0/s1
InChIKeyKNPCUFRUWHIVHD-HNNXBMFYSA-N
MW557.61 g/mol
LogP3.68
Rot. Bonds6

About N-[(3S)-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]pyridine-2-carboxamide

N-[(3S)-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]pyridine-2-carboxamide (PubChem CID 58333934) has the molecular formula C25H26F3N9OS and a molecular weight of 557.61 g/mol. Its IUPAC name is N-[(3S)-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]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-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]pyridine-2-carboxamide
PubChem CID58333934
Molecular FormulaC25H26F3N9OS
Molecular Weight557.61 g/mol
Exact Mass557.19
IUPAC NameN-[(3S)-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]pyridine-2-carboxamide
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC[C@H](NC(=O)c4ccccn4)C3)nc2s1
InChIInChI=1S/C25H26F3N9OS/c1-2-5-16-12-17-20(35-10-11-37-19(14-35)33-34-23(37)25(26,27)28)31-24(32-22(17)39-16)36-9-7-15(13-36)30-21(38)18-6-3-4-8-29-18/h3-4,6,8,12,15H,2,5,7,9-11,13-14H2,1H3,(H,30,38)/t15-/m0/s1
InChIKeyKNPCUFRUWHIVHD-HNNXBMFYSA-N
XLogP3.68
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(3S)-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]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-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]pyridine-2-carboxamide?
The IUPAC name of N-[(3S)-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]pyridine-2-carboxamide (CID 58333934) is N-[(3S)-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]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-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]pyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-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]pyridine-2-carboxamide is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC[C@H](NC(=O)c4ccccn4)C3)nc2s1.
What is the InChIKey of N-[(3S)-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]pyridine-2-carboxamide?
The InChIKey is KNPCUFRUWHIVHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26F3N9OS/c1-2-5-16-12-17-20(35-10-11-37-19(14-35)33-34-23(37)25(26,27)28)31-24(32-22(17)39-16)36-9-7-15(13-36)30-21(38)18-6-3-4-8-29-18/h3-4,6,8,12,15H,2,5,7,9-11,13-14H2,1H3,(H,30,38)/t15-/m0/s1.
What are the key properties of N-[(3S)-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]pyridine-2-carboxamide?
N-[(3S)-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]pyridine-2-carboxamide has a molecular weight of 557.61 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-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]pyridine-2-carboxamide is sourced from PubChem (CID 58333934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).