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

C22H22F3N9OS — CID 134209449

IUPAC1-[7-[cyclopropyl(dimethylamino)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1nc2c(C(C3CC3)N(C)C)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C22H22F3N9OS/c1-11-30-17-16(18(33(2)3)12-4-5-12)15(10-27-20(17)36-11)32-21(35)31-13-8-14(22(23,24)25)19(26-9-13)34-28-6-7-29-34/h6-10,12,18H,4-5H2,1-3H3,(H2,31,32,35)
InChIKeyRWZJCMRREVJGHB-UHFFFAOYSA-N
MW517.54 g/mol
LogP4.65
Rot. Bonds6

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

1-[7-[cyclopropyl(dimethylamino)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134209449) has the molecular formula C22H22F3N9OS and a molecular weight of 517.54 g/mol. Its IUPAC name is 1-[7-[cyclopropyl(dimethylamino)methyl]-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-[cyclopropyl(dimethylamino)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134209449
Molecular FormulaC22H22F3N9OS
Molecular Weight517.54 g/mol
Exact Mass517.16
IUPAC Name1-[7-[cyclopropyl(dimethylamino)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1nc2c(C(C3CC3)N(C)C)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C22H22F3N9OS/c1-11-30-17-16(18(33(2)3)12-4-5-12)15(10-27-20(17)36-11)32-21(35)31-13-8-14(22(23,24)25)19(26-9-13)34-28-6-7-29-34/h6-10,12,18H,4-5H2,1-3H3,(H2,31,32,35)
InChIKeyRWZJCMRREVJGHB-UHFFFAOYSA-N
XLogP4.65
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[7-[cyclopropyl(dimethylamino)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]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-[7-[cyclopropyl(dimethylamino)methyl]-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-[cyclopropyl(dimethylamino)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134209449) is 1-[7-[cyclopropyl(dimethylamino)methyl]-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-[cyclopropyl(dimethylamino)methyl]-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-[cyclopropyl(dimethylamino)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is Cc1nc2c(C(C3CC3)N(C)C)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1.
What is the InChIKey of 1-[7-[cyclopropyl(dimethylamino)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is RWZJCMRREVJGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N9OS/c1-11-30-17-16(18(33(2)3)12-4-5-12)15(10-27-20(17)36-11)32-21(35)31-13-8-14(22(23,24)25)19(26-9-13)34-28-6-7-29-34/h6-10,12,18H,4-5H2,1-3H3,(H2,31,32,35).
What are the key properties of 1-[7-[cyclopropyl(dimethylamino)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[7-[cyclopropyl(dimethylamino)methyl]-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 517.54 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[cyclopropyl(dimethylamino)methyl]-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 134209449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).