1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

C20H19F2N7O2S — CID 134208956

IUPAC1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2ccc(-n3nccn3)c(C(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C20H19F2N7O2S/c1-10(31-3)16-14(9-23-19-17(16)26-11(2)32-19)28-20(30)27-12-4-5-15(13(8-12)18(21)22)29-24-6-7-25-29/h4-10,18H,1-3H3,(H2,27,28,30)/t10-/m0/s1
InChIKeyRWFBBZQTTWVXJW-JTQLQIEISA-N
MW459.48 g/mol
LogP4.87
Rot. Bonds6

About 1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (PubChem CID 134208956) has the molecular formula C20H19F2N7O2S and a molecular weight of 459.48 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
PubChem CID134208956
Molecular FormulaC20H19F2N7O2S
Molecular Weight459.48 g/mol
Exact Mass459.13
IUPAC Name1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2ccc(-n3nccn3)c(C(F)F)c2)cnc2sc(C)nc12
InChIInChI=1S/C20H19F2N7O2S/c1-10(31-3)16-14(9-23-19-17(16)26-11(2)32-19)28-20(30)27-12-4-5-15(13(8-12)18(21)22)29-24-6-7-25-29/h4-10,18H,1-3H3,(H2,27,28,30)/t10-/m0/s1
InChIKeyRWFBBZQTTWVXJW-JTQLQIEISA-N
XLogP4.87
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea 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 1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The IUPAC name of 1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (CID 134208956) is 1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.
What is the SMILES notation for 1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The canonical SMILES for 1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is CO[C@@H](C)c1c(NC(=O)Nc2ccc(-n3nccn3)c(C(F)F)c2)cnc2sc(C)nc12.
What is the InChIKey of 1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The InChIKey is RWFBBZQTTWVXJW-JTQLQIEISA-N. The full InChI is InChI=1S/C20H19F2N7O2S/c1-10(31-3)16-14(9-23-19-17(16)26-11(2)32-19)28-20(30)27-12-4-5-15(13(8-12)18(21)22)29-24-6-7-25-29/h4-10,18H,1-3H3,(H2,27,28,30)/t10-/m0/s1.
What are the key properties of 1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea has a molecular weight of 459.48 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is sourced from PubChem (CID 134208956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).