4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid

C19H20F3N7O4 — CID 123893570

IUPAC4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(C(O)C(F)(F)F)nc3)n2)CCN(C(=O)O)CC1
InChIInChI=1S/C19H20F3N7O4/c20-19(21,22)14(30)13-2-1-11(9-25-13)26-16-12(15(24)31)10-29(27-16)18(3-6-23)4-7-28(8-5-18)17(32)33/h1-2,9-10,14,30H,3-5,7-8H2,(H2,24,31)(H,26,27)(H,32,33)
InChIKeyJJICJDPLAKUTBB-UHFFFAOYSA-N
MW467.41 g/mol
LogP2.10
Rot. Bonds6

About 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid

4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid (PubChem CID 123893570) has the molecular formula C19H20F3N7O4 and a molecular weight of 467.41 g/mol. Its IUPAC name is 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
PubChem CID123893570
Molecular FormulaC19H20F3N7O4
Molecular Weight467.41 g/mol
Exact Mass467.15
IUPAC Name4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(C(O)C(F)(F)F)nc3)n2)CCN(C(=O)O)CC1
InChIInChI=1S/C19H20F3N7O4/c20-19(21,22)14(30)13-2-1-11(9-25-13)26-16-12(15(24)31)10-29(27-16)18(3-6-23)4-7-28(8-5-18)17(32)33/h1-2,9-10,14,30H,3-5,7-8H2,(H2,24,31)(H,26,27)(H,32,33)
InChIKeyJJICJDPLAKUTBB-UHFFFAOYSA-N
XLogP2.10
TPSA170.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473393
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331998
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742
1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462274
1-[4-(cyanomethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462201
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244
1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535412
1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473645
tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248

Frequently Asked Questions

What is the IUPAC name of 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid (CID 123893570) is 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(C(O)C(F)(F)F)nc3)n2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?
The InChIKey is JJICJDPLAKUTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O4/c20-19(21,22)14(30)13-2-1-11(9-25-13)26-16-12(15(24)31)10-29(27-16)18(3-6-23)4-7-28(8-5-18)17(32)33/h1-2,9-10,14,30H,3-5,7-8H2,(H2,24,31)(H,26,27)(H,32,33).
What are the key properties of 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid?
4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid has a molecular weight of 467.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 123893570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).