[6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid

C17H14ClF3N6O3 — CID 118380861

IUPAC[6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)O)c2cn1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H14ClF3N6O3/c1-7(8-2-3-11(18)10(4-8)17(19,20)21)23-15(28)24-13-5-12-9(6-22-13)14(27-26-12)25-16(29)30/h2-7H,1H3,(H,29,30)(H2,25,26,27)(H2,22,23,24,28)/t7-/m1/s1
InChIKeyUTFCJBNTMSEKNS-SSDOTTSWSA-N
MW442.79 g/mol
LogP4.60
Rot. Bonds4

About [6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid

[6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid (PubChem CID 118380861) has the molecular formula C17H14ClF3N6O3 and a molecular weight of 442.79 g/mol. Its IUPAC name is [6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid.

Molecular Properties

Compound Name[6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid
PubChem CID118380861
Molecular FormulaC17H14ClF3N6O3
Molecular Weight442.79 g/mol
Exact Mass442.08
IUPAC Name[6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)O)c2cn1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H14ClF3N6O3/c1-7(8-2-3-11(18)10(4-8)17(19,20)21)23-15(28)24-13-5-12-9(6-22-13)14(27-26-12)25-16(29)30/h2-7H,1H3,(H,29,30)(H2,25,26,27)(H2,22,23,24,28)/t7-/m1/s1
InChIKeyUTFCJBNTMSEKNS-SSDOTTSWSA-N
XLogP4.60
TPSA132.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.79
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-[3-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118380912
1-ethyl-3-[6-(1-phenylethylcarbamoylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]urea
CID 118271686
[6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate
CID 118381378
2-methoxy-N-[6-(1-phenylethylcarbamoylamino)-1H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
CID 118271641
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 118365369
1-[3-(cyclohexylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118381040
1-[3-[(6-fluoro-3-pyridinyl)amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118381394
N-[6-[[(1R)-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]pyridine-3-carboxamide
CID 118380874
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555390
methyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 118395286
1-[3-(2-methoxyethylsulfanylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 135293185
1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 118381247

Frequently Asked Questions

What is the IUPAC name of [6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid?
The IUPAC name of [6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid (CID 118380861) is [6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid.
What is the SMILES notation for [6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid?
The canonical SMILES for [6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid is C[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)O)c2cn1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid?
The InChIKey is UTFCJBNTMSEKNS-SSDOTTSWSA-N. The full InChI is InChI=1S/C17H14ClF3N6O3/c1-7(8-2-3-11(18)10(4-8)17(19,20)21)23-15(28)24-13-5-12-9(6-22-13)14(27-26-12)25-16(29)30/h2-7H,1H3,(H,29,30)(H2,25,26,27)(H2,22,23,24,28)/t7-/m1/s1.
What are the key properties of [6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid?
[6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid has a molecular weight of 442.79 g/mol, XLogP of 4.60, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid is sourced from PubChem (CID 118380861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).