1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C22H25F3N6O3 — CID 118380773

IUPAC1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOC(C(F)(F)F)C3)c2cn1)c1ccccc1
InChIInChI=1S/C22H25F3N6O3/c1-21(2,33)18(13-6-4-3-5-7-13)28-20(32)27-17-10-15-14(11-26-17)19(30-29-15)31-8-9-34-16(12-31)22(23,24)25/h3-7,10-11,16,18,33H,8-9,12H2,1-2H3,(H,29,30)(H2,26,27,28,32)/t16?,18-/m0/s1
InChIKeyCBQIRHJUXPEJPG-DAFXYXGESA-N
MW478.48 g/mol
LogP3.36
Rot. Bonds5

About 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118380773) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118380773
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Name1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOC(C(F)(F)F)C3)c2cn1)c1ccccc1
InChIInChI=1S/C22H25F3N6O3/c1-21(2,33)18(13-6-4-3-5-7-13)28-20(32)27-17-10-15-14(11-26-17)19(30-29-15)31-8-9-34-16(12-31)22(23,24)25/h3-7,10-11,16,18,33H,8-9,12H2,1-2H3,(H,29,30)(H2,26,27,28,32)/t16?,18-/m0/s1
InChIKeyCBQIRHJUXPEJPG-DAFXYXGESA-N
XLogP3.36
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118380773) is 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOC(C(F)(F)F)C3)c2cn1)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is CBQIRHJUXPEJPG-DAFXYXGESA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-21(2,33)18(13-6-4-3-5-7-13)28-20(32)27-17-10-15-14(11-26-17)19(30-29-15)31-8-9-34-16(12-31)22(23,24)25/h3-7,10-11,16,18,33H,8-9,12H2,1-2H3,(H,29,30)(H2,26,27,28,32)/t16?,18-/m0/s1.
What are the key properties of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 478.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118380773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).