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

C18H19F3N6O2 — CID 118381024

IUPAC1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOC[C@@H](NC(=O)Nc1cc2[nH]nc(NCC(F)(F)F)c2cn1)c1ccccc1
InChIInChI=1S/C18H19F3N6O2/c1-29-9-14(11-5-3-2-4-6-11)24-17(28)25-15-7-13-12(8-22-15)16(27-26-13)23-10-18(19,20)21/h2-8,14H,9-10H2,1H3,(H2,23,26,27)(H2,22,24,25,28)/t14-/m1/s1
InChIKeyPSKQINGFCLPSEK-CQSZACIVSA-N
MW408.38 g/mol
LogP3.44
Rot. Bonds7

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

1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118381024) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118381024
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOC[C@@H](NC(=O)Nc1cc2[nH]nc(NCC(F)(F)F)c2cn1)c1ccccc1
InChIInChI=1S/C18H19F3N6O2/c1-29-9-14(11-5-3-2-4-6-11)24-17(28)25-15-7-13-12(8-22-15)16(27-26-13)23-10-18(19,20)21/h2-8,14H,9-10H2,1H3,(H2,23,26,27)(H2,22,24,25,28)/t14-/m1/s1
InChIKeyPSKQINGFCLPSEK-CQSZACIVSA-N
XLogP3.44
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555095
1-(2-methoxy-1-phenylethyl)-3-[3-[(1-methylpyrazol-4-yl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 123543737
methyl 2-[[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-phenylacetate
CID 118272221
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-(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-[(1S)-2-ethoxy-1-phenylethyl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 118365348
2-methoxy-N-[6-(1-phenylethylcarbamoylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
CID 118271641
1-[3-(2-methoxyethylsulfanylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 135293185

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118381024) is 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is COC[C@@H](NC(=O)Nc1cc2[nH]nc(NCC(F)(F)F)c2cn1)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is PSKQINGFCLPSEK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19F3N6O2/c1-29-9-14(11-5-3-2-4-6-11)24-17(28)25-15-7-13-12(8-22-15)16(27-26-13)23-10-18(19,20)21/h2-8,14H,9-10H2,1H3,(H2,23,26,27)(H2,22,24,25,28)/t14-/m1/s1.
What are the key properties of 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 408.38 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2,2,2-trifluoroethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118381024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).