1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea

C22H27F3N6O3S — CID 134217699

IUPAC1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOC[C@@H](C)N(C)c1ncc(NC(=O)Nc2cnc3sc(C)nc3c2[C@H](C)OC)cc1C(F)(F)F
InChIInChI=1S/C22H27F3N6O3S/c1-11(10-33-5)31(4)19-15(22(23,24)25)7-14(8-26-19)29-21(32)30-16-9-27-20-18(28-13(3)35-20)17(16)12(2)34-6/h7-9,11-12H,10H2,1-6H3,(H2,29,30,32)/t11-,12+/m1/s1
InChIKeyBCPHCXORZPIADK-NEPJUHHUSA-N
MW512.56 g/mol
LogP5.24
Rot. Bonds8

About 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea

1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134217699) has the molecular formula C22H27F3N6O3S and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134217699
Molecular FormulaC22H27F3N6O3S
Molecular Weight512.56 g/mol
Exact Mass512.18
IUPAC Name1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOC[C@@H](C)N(C)c1ncc(NC(=O)Nc2cnc3sc(C)nc3c2[C@H](C)OC)cc1C(F)(F)F
InChIInChI=1S/C22H27F3N6O3S/c1-11(10-33-5)31(4)19-15(22(23,24)25)7-14(8-26-19)29-21(32)30-16-9-27-20-18(28-13(3)35-20)17(16)12(2)34-6/h7-9,11-12H,10H2,1-6H3,(H2,29,30,32)/t11-,12+/m1/s1
InChIKeyBCPHCXORZPIADK-NEPJUHHUSA-N
XLogP5.24
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134217699) is 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea is COC[C@@H](C)N(C)c1ncc(NC(=O)Nc2cnc3sc(C)nc3c2[C@H](C)OC)cc1C(F)(F)F.
What is the InChIKey of 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is BCPHCXORZPIADK-NEPJUHHUSA-N. The full InChI is InChI=1S/C22H27F3N6O3S/c1-11(10-33-5)31(4)19-15(22(23,24)25)7-14(8-26-19)29-21(32)30-16-9-27-20-18(28-13(3)35-20)17(16)12(2)34-6/h7-9,11-12H,10H2,1-6H3,(H2,29,30,32)/t11-,12+/m1/s1.
What are the key properties of 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 512.56 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-[[(2R)-1-methoxypropan-2-yl]-methylamino]-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 134217699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).