amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

C19H19F3N8O3 — CID 174629298

IUPACamino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESNN(C(=O)O)[C@@H]1CCCN(c2c(C(F)(F)F)cnc3[nH]cc(NC(=O)c4cnccn4)c23)C1
InChIInChI=1S/C19H19F3N8O3/c20-19(21,22)11-6-26-16-14(12(8-27-16)28-17(31)13-7-24-3-4-25-13)15(11)29-5-1-2-10(9-29)30(23)18(32)33/h3-4,6-8,10H,1-2,5,9,23H2,(H,26,27)(H,28,31)(H,32,33)/t10-/m1/s1
InChIKeyWGXHBUASCFIKPS-SNVBAGLBSA-N
MW464.41 g/mol
LogP2.45
Rot. Bonds4

About amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 174629298) has the molecular formula C19H19F3N8O3 and a molecular weight of 464.41 g/mol. Its IUPAC name is amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Nameamino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
PubChem CID174629298
Molecular FormulaC19H19F3N8O3
Molecular Weight464.41 g/mol
Exact Mass464.15
IUPAC Nameamino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESNN(C(=O)O)[C@@H]1CCCN(c2c(C(F)(F)F)cnc3[nH]cc(NC(=O)c4cnccn4)c23)C1
InChIInChI=1S/C19H19F3N8O3/c20-19(21,22)11-6-26-16-14(12(8-27-16)28-17(31)13-7-24-3-4-25-13)15(11)29-5-1-2-10(9-29)30(23)18(32)33/h3-4,6-8,10H,1-2,5,9,23H2,(H,26,27)(H,28,31)(H,32,33)/t10-/m1/s1
InChIKeyWGXHBUASCFIKPS-SNVBAGLBSA-N
XLogP2.45
TPSA153.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (CID 174629298) is amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is NN(C(=O)O)[C@@H]1CCCN(c2c(C(F)(F)F)cnc3[nH]cc(NC(=O)c4cnccn4)c23)C1.
What is the InChIKey of amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is WGXHBUASCFIKPS-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H19F3N8O3/c20-19(21,22)11-6-26-16-14(12(8-27-16)28-17(31)13-7-24-3-4-25-13)15(11)29-5-1-2-10(9-29)30(23)18(32)33/h3-4,6-8,10H,1-2,5,9,23H2,(H,26,27)(H,28,31)(H,32,33)/t10-/m1/s1.
What are the key properties of amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 464.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[(3R)-1-[3-(pyrazine-2-carbonylamino)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 174629298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).