(2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide

C20H19BrFN7O2 — CID 169079913

IUPAC(2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@H](C)Br)cccc23)n1
InChIInChI=1S/C20H19BrFN7O2/c1-10(21)18(30)25-14-6-4-5-11-12(7-23-17(11)14)16-13(22)8-24-20(27-16)26-15-9-29(2)28-19(15)31-3/h4-10,23H,1-3H3,(H,25,30)(H,24,26,27)/t10-/m0/s1
InChIKeyVZEOQWHWQLTCEZ-JTQLQIEISA-N
MW488.32 g/mol
LogP3.97
Rot. Bonds6

About (2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide

(2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide (PubChem CID 169079913) has the molecular formula C20H19BrFN7O2 and a molecular weight of 488.32 g/mol. Its IUPAC name is (2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
PubChem CID169079913
Molecular FormulaC20H19BrFN7O2
Molecular Weight488.32 g/mol
Exact Mass487.08
IUPAC Name(2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@H](C)Br)cccc23)n1
InChIInChI=1S/C20H19BrFN7O2/c1-10(21)18(30)25-14-6-4-5-11-12(7-23-17(11)14)16-13(22)8-24-20(27-16)26-15-9-29(2)28-19(15)31-3/h4-10,23H,1-3H3,(H,25,30)(H,24,26,27)/t10-/m0/s1
InChIKeyVZEOQWHWQLTCEZ-JTQLQIEISA-N
XLogP3.97
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The IUPAC name of (2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide (CID 169079913) is (2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide.
What is the SMILES notation for (2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The canonical SMILES for (2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide is COc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@H](C)Br)cccc23)n1.
What is the InChIKey of (2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The InChIKey is VZEOQWHWQLTCEZ-JTQLQIEISA-N. The full InChI is InChI=1S/C20H19BrFN7O2/c1-10(21)18(30)25-14-6-4-5-11-12(7-23-17(11)14)16-13(22)8-24-20(27-16)26-15-9-29(2)28-19(15)31-3/h4-10,23H,1-3H3,(H,25,30)(H,24,26,27)/t10-/m0/s1.
What are the key properties of (2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
(2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide has a molecular weight of 488.32 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide is sourced from PubChem (CID 169079913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).