(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C27H31FN6O — CID 58030152

IUPAC(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4ccc(F)cc4c3C)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C27H31FN6O/c1-16-9-11-32(14-16)26-17(2)15-34-24(30-26)13-22(31-34)23-6-4-5-10-33(23)27(35)25-18(3)20-12-19(28)7-8-21(20)29-25/h7-8,12-13,15-16,23,29H,4-6,9-11,14H2,1-3H3/t16-,23-/m0/s1
InChIKeyNQBMVGLKELIPML-HJPURHCSSA-N
MW474.58 g/mol
LogP5.18
Rot. Bonds3

About (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 58030152) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID58030152
Molecular FormulaC27H31FN6O
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Name(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4ccc(F)cc4c3C)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C27H31FN6O/c1-16-9-11-32(14-16)26-17(2)15-34-24(30-26)13-22(31-34)23-6-4-5-10-33(23)27(35)25-18(3)20-12-19(28)7-8-21(20)29-25/h7-8,12-13,15-16,23,29H,4-6,9-11,14H2,1-3H3/t16-,23-/m0/s1
InChIKeyNQBMVGLKELIPML-HJPURHCSSA-N
XLogP5.18
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 58030152) is (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4ccc(F)cc4c3C)cc2nc1N1CC[C@H](C)C1.
What is the InChIKey of (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is NQBMVGLKELIPML-HJPURHCSSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-16-9-11-32(14-16)26-17(2)15-34-24(30-26)13-22(31-34)23-6-4-5-10-33(23)27(35)25-18(3)20-12-19(28)7-8-21(20)29-25/h7-8,12-13,15-16,23,29H,4-6,9-11,14H2,1-3H3/t16-,23-/m0/s1.
What are the key properties of (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 474.58 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 58030152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).