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

C26H30FN7O — CID 58029525

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4ccc(F)cc4c3C)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C26H30FN7O/c1-15-13-34-23(30-25(15)32-10-8-18(28)14-32)12-21(31-34)22-5-3-4-9-33(22)26(35)24-16(2)19-11-17(27)6-7-20(19)29-24/h6-7,11-13,18,22,29H,3-5,8-10,14,28H2,1-2H3/t18-,22-/m0/s1
InChIKeyFABZQDRESHRKKL-AVRDEDQJSA-N
MW475.57 g/mol
LogP3.87
Rot. Bonds3

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

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone (PubChem CID 58029525) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
PubChem CID58029525
Molecular FormulaC26H30FN7O
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4ccc(F)cc4c3C)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C26H30FN7O/c1-15-13-34-23(30-25(15)32-10-8-18(28)14-32)12-21(31-34)22-5-3-4-9-33(22)26(35)24-16(2)19-11-17(27)6-7-20(19)29-24/h6-7,11-13,18,22,29H,3-5,8-10,14,28H2,1-2H3/t18-,22-/m0/s1
InChIKeyFABZQDRESHRKKL-AVRDEDQJSA-N
XLogP3.87
TPSA95.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone (CID 58029525) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4ccc(F)cc4c3C)cc2nc1N1CC[C@H](N)C1.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The InChIKey is FABZQDRESHRKKL-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H30FN7O/c1-15-13-34-23(30-25(15)32-10-8-18(28)14-32)12-21(31-34)22-5-3-4-9-33(22)26(35)24-16(2)19-11-17(27)6-7-20(19)29-24/h6-7,11-13,18,22,29H,3-5,8-10,14,28H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone has a molecular weight of 475.57 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 58029525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).