1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea

C17H16F3N5O2 — CID 71555095

IUPAC1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOC[C@@H](NC(=O)Nc1cc2n[nH]c(C(F)(F)F)c2cn1)c1ccccc1
InChIInChI=1S/C17H16F3N5O2/c1-27-9-13(10-5-3-2-4-6-10)22-16(26)23-14-7-12-11(8-21-14)15(25-24-12)17(18,19)20/h2-8,13H,9H2,1H3,(H,24,25)(H2,21,22,23,26)/t13-/m1/s1
InChIKeyLKPNXNGWADOEHY-CYBMUJFWSA-N
MW379.34 g/mol
LogP3.49
Rot. Bonds5

About 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 71555095) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID71555095
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Name1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOC[C@@H](NC(=O)Nc1cc2n[nH]c(C(F)(F)F)c2cn1)c1ccccc1
InChIInChI=1S/C17H16F3N5O2/c1-27-9-13(10-5-3-2-4-6-10)22-16(26)23-14-7-12-11(8-21-14)15(25-24-12)17(18,19)20/h2-8,13H,9H2,1H3,(H,24,25)(H2,21,22,23,26)/t13-/m1/s1
InChIKeyLKPNXNGWADOEHY-CYBMUJFWSA-N
XLogP3.49
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118381024
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(methylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118381189
methyl N-[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 118395363
1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea
CID 123499484
1-[3-(azetidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea
CID 123521622
1-(2-methoxy-1-phenylethyl)-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 123543737
1-[3-(3-methoxypropyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 78110338
1-(2-methoxy-1-phenylethyl)-3-[3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 123603338
1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 123255433
1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 162593837
1-[(1S)-2-ethoxy-1-phenylethyl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 118365348
1-[3-(difluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 123850949

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 71555095) is 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea is COC[C@@H](NC(=O)Nc1cc2n[nH]c(C(F)(F)F)c2cn1)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is LKPNXNGWADOEHY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-27-9-13(10-5-3-2-4-6-10)22-16(26)23-14-7-12-11(8-21-14)15(25-24-12)17(18,19)20/h2-8,13H,9H2,1H3,(H,24,25)(H2,21,22,23,26)/t13-/m1/s1.
What are the key properties of 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 379.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 71555095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).