[1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid

C15H13BrF3N5O4 — CID 70979695

IUPAC[1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)Nn1ccc(Br)c1C(=O)Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C15H13BrF3N5O4/c1-7(20-14(27)28)12(25)23-24-6-5-8(16)11(24)13(26)22-10-4-2-3-9(21-10)15(17,18)19/h2-7,20H,1H3,(H,23,25)(H,27,28)(H,21,22,26)
InChIKeyGIDNRTIXBLSCJL-UHFFFAOYSA-N
MW464.20 g/mol
LogP2.64
Rot. Bonds5

About [1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid

[1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 70979695) has the molecular formula C15H13BrF3N5O4 and a molecular weight of 464.20 g/mol. Its IUPAC name is [1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID70979695
Molecular FormulaC15H13BrF3N5O4
Molecular Weight464.20 g/mol
Exact Mass463.01
IUPAC Name[1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)Nn1ccc(Br)c1C(=O)Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C15H13BrF3N5O4/c1-7(20-14(27)28)12(25)23-24-6-5-8(16)11(24)13(26)22-10-4-2-3-9(21-10)15(17,18)19/h2-7,20H,1H3,(H,23,25)(H,27,28)(H,21,22,26)
InChIKeyGIDNRTIXBLSCJL-UHFFFAOYSA-N
XLogP2.64
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.20
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 70979695) is [1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid is CC(NC(=O)O)C(=O)Nn1ccc(Br)c1C(=O)Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of [1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is GIDNRTIXBLSCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N5O4/c1-7(20-14(27)28)12(25)23-24-6-5-8(16)11(24)13(26)22-10-4-2-3-9(21-10)15(17,18)19/h2-7,20H,1H3,(H,23,25)(H,27,28)(H,21,22,26).
What are the key properties of [1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid?
[1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 464.20 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 70979695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).