[(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

C27H23BrFN7O — CID 137387717

IUPAC[(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCn1c(C(=O)N2C[C@@H](F)[C@H](Br)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C27H23BrFN7O/c1-35-23-11-18(3-2-17(23)10-24(35)27(37)36-14-21(28)22(29)15-36)26-30-9-8-25(34-26)33-20-6-4-16(5-7-20)19-12-31-32-13-19/h2-13,21-22H,14-15H2,1H3,(H,31,32)(H,30,33,34)/t21-,22-/m1/s1
InChIKeyWQGQOGUDLWXBQI-FGZHOGPDSA-N
MW560.43 g/mol
LogP5.33
Rot. Bonds5

About [(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

[(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (PubChem CID 137387717) has the molecular formula C27H23BrFN7O and a molecular weight of 560.43 g/mol. Its IUPAC name is [(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
PubChem CID137387717
Molecular FormulaC27H23BrFN7O
Molecular Weight560.43 g/mol
Exact Mass559.11
IUPAC Name[(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
SMILESCn1c(C(=O)N2C[C@@H](F)[C@H](Br)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C27H23BrFN7O/c1-35-23-11-18(3-2-17(23)10-24(35)27(37)36-14-21(28)22(29)15-36)26-30-9-8-25(34-26)33-20-6-4-16(5-7-20)19-12-31-32-13-19/h2-13,21-22H,14-15H2,1H3,(H,31,32)(H,30,33,34)/t21-,22-/m1/s1
InChIKeyWQGQOGUDLWXBQI-FGZHOGPDSA-N
XLogP5.33
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.43
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The IUPAC name of [(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (CID 137387717) is [(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The canonical SMILES for [(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is Cn1c(C(=O)N2C[C@@H](F)[C@H](Br)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.
What is the InChIKey of [(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
The InChIKey is WQGQOGUDLWXBQI-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H23BrFN7O/c1-35-23-11-18(3-2-17(23)10-24(35)27(37)36-14-21(28)22(29)15-36)26-30-9-8-25(34-26)33-20-6-4-16(5-7-20)19-12-31-32-13-19/h2-13,21-22H,14-15H2,1H3,(H,31,32)(H,30,33,34)/t21-,22-/m1/s1.
What are the key properties of [(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?
[(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone has a molecular weight of 560.43 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is sourced from PubChem (CID 137387717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).