[1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid

C14H13BrFN5O4 — CID 70979094

IUPAC[1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)Nn1ccc(Br)c1C(=O)Nc1cncc(F)c1
InChIInChI=1S/C14H13BrFN5O4/c1-7(18-14(24)25)12(22)20-21-3-2-10(15)11(21)13(23)19-9-4-8(16)5-17-6-9/h2-7,18H,1H3,(H,19,23)(H,20,22)(H,24,25)
InChIKeyUHLOLKORIVQECF-UHFFFAOYSA-N
MW414.19 g/mol
LogP1.76
Rot. Bonds5

About [1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid

[1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 70979094) has the molecular formula C14H13BrFN5O4 and a molecular weight of 414.19 g/mol. Its IUPAC name is [1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID70979094
Molecular FormulaC14H13BrFN5O4
Molecular Weight414.19 g/mol
Exact Mass413.01
IUPAC Name[1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)Nn1ccc(Br)c1C(=O)Nc1cncc(F)c1
InChIInChI=1S/C14H13BrFN5O4/c1-7(18-14(24)25)12(22)20-21-3-2-10(15)11(21)13(23)19-9-4-8(16)5-17-6-9/h2-7,18H,1H3,(H,19,23)(H,20,22)(H,24,25)
InChIKeyUHLOLKORIVQECF-UHFFFAOYSA-N
XLogP1.76
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.19
LogP ≤ 51.76
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-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 70979094) is [1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid is CC(NC(=O)O)C(=O)Nn1ccc(Br)c1C(=O)Nc1cncc(F)c1.
What is the InChIKey of [1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is UHLOLKORIVQECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN5O4/c1-7(18-14(24)25)12(22)20-21-3-2-10(15)11(21)13(23)19-9-4-8(16)5-17-6-9/h2-7,18H,1H3,(H,19,23)(H,20,22)(H,24,25).
What are the key properties of [1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid?
[1-[[3-bromo-2-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 414.19 g/mol, XLogP of 1.76, 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-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 70979094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).