1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

C20H17F3N8O2S — CID 134208960

IUPAC1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1nc2c(C3(CO)CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C20H17F3N8O2S/c1-10-28-15-14(19(9-32)2-3-19)13(8-25-17(15)34-10)30-18(33)29-11-6-12(20(21,22)23)16(24-7-11)31-26-4-5-27-31/h4-8,32H,2-3,9H2,1H3,(H2,29,30,33)
InChIKeyNEMRNLCBIMGOMG-UHFFFAOYSA-N
MW490.47 g/mol
LogP3.66
Rot. Bonds5

About 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134208960) has the molecular formula C20H17F3N8O2S and a molecular weight of 490.47 g/mol. Its IUPAC name is 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134208960
Molecular FormulaC20H17F3N8O2S
Molecular Weight490.47 g/mol
Exact Mass490.11
IUPAC Name1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1nc2c(C3(CO)CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C20H17F3N8O2S/c1-10-28-15-14(19(9-32)2-3-19)13(8-25-17(15)34-10)30-18(33)29-11-6-12(20(21,22)23)16(24-7-11)31-26-4-5-27-31/h4-8,32H,2-3,9H2,1H3,(H2,29,30,33)
InChIKeyNEMRNLCBIMGOMG-UHFFFAOYSA-N
XLogP3.66
TPSA130.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134208960) is 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is Cc1nc2c(C3(CO)CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1.
What is the InChIKey of 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is NEMRNLCBIMGOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O2S/c1-10-28-15-14(19(9-32)2-3-19)13(8-25-17(15)34-10)30-18(33)29-11-6-12(20(21,22)23)16(24-7-11)31-26-4-5-27-31/h4-8,32H,2-3,9H2,1H3,(H2,29,30,33).
What are the key properties of 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 490.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 134208960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).