N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

C24H27F3N8OS — CID 59352908

IUPACN-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(Nc2cc(N3CC4CCCNC4C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C24H27F3N8OS/c1-14-9-20(34-33-14)30-19-10-21(35-12-15-3-2-8-28-18(15)13-35)32-23(31-19)37-17-6-4-16(5-7-17)29-22(36)11-24(25,26)27/h4-7,9-10,15,18,28H,2-3,8,11-13H2,1H3,(H,29,36)(H2,30,31,32,33,34)
InChIKeyQJLNKVOALFMRNK-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.48
Rot. Bonds7

About N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (PubChem CID 59352908) has the molecular formula C24H27F3N8OS and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
PubChem CID59352908
Molecular FormulaC24H27F3N8OS
Molecular Weight532.60 g/mol
Exact Mass532.20
IUPAC NameN-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(Nc2cc(N3CC4CCCNC4C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C24H27F3N8OS/c1-14-9-20(34-33-14)30-19-10-21(35-12-15-3-2-8-28-18(15)13-35)32-23(31-19)37-17-6-4-16(5-7-17)29-22(36)11-24(25,26)27/h4-7,9-10,15,18,28H,2-3,8,11-13H2,1H3,(H,29,36)(H2,30,31,32,33,34)
InChIKeyQJLNKVOALFMRNK-UHFFFAOYSA-N
XLogP4.48
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide 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-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (CID 59352908) is N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is Cc1cc(Nc2cc(N3CC4CCCNC4C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The InChIKey is QJLNKVOALFMRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8OS/c1-14-9-20(34-33-14)30-19-10-21(35-12-15-3-2-8-28-18(15)13-35)32-23(31-19)37-17-6-4-16(5-7-17)29-22(36)11-24(25,26)27/h4-7,9-10,15,18,28H,2-3,8,11-13H2,1H3,(H,29,36)(H2,30,31,32,33,34).
What are the key properties of N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 532.60 g/mol, XLogP of 4.48, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 59352908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).