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

C26H31FN6O2 — CID 70653151

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3Oc4ccc(F)cc4C3C)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C26H31FN6O2/c1-15-13-33-23(29-25(15)31-10-8-18(28)14-31)12-20(30-33)21-5-3-4-9-32(21)26(34)24-16(2)19-11-17(27)6-7-22(19)35-24/h6-7,11-13,16,18,21,24H,3-5,8-10,14,28H2,1-2H3/t16?,18-,21-,24?/m0/s1
InChIKeySDJILDLAFZJBSP-PRAWCVFXSA-N
MW478.57 g/mol
LogP3.33
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-2,3-dihydro-1-benzofuran-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-2,3-dihydro-1-benzofuran-2-yl)methanone (PubChem CID 70653151) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 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-2,3-dihydro-1-benzofuran-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-2,3-dihydro-1-benzofuran-2-yl)methanone
PubChem CID70653151
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
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-2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)C3Oc4ccc(F)cc4C3C)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C26H31FN6O2/c1-15-13-33-23(29-25(15)31-10-8-18(28)14-31)12-20(30-33)21-5-3-4-9-32(21)26(34)24-16(2)19-11-17(27)6-7-22(19)35-24/h6-7,11-13,16,18,21,24H,3-5,8-10,14,28H2,1-2H3/t16?,18-,21-,24?/m0/s1
InChIKeySDJILDLAFZJBSP-PRAWCVFXSA-N
XLogP3.33
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-2,3-dihydro-1-benzofuran-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-2,3-dihydro-1-benzofuran-2-yl)methanone (CID 70653151) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-3-methyl-2,3-dihydro-1-benzofuran-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-2,3-dihydro-1-benzofuran-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-2,3-dihydro-1-benzofuran-2-yl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)C3Oc4ccc(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-2,3-dihydro-1-benzofuran-2-yl)methanone?
The InChIKey is SDJILDLAFZJBSP-PRAWCVFXSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-15-13-33-23(29-25(15)31-10-8-18(28)14-31)12-20(30-33)21-5-3-4-9-32(21)26(34)24-16(2)19-11-17(27)6-7-22(19)35-24/h6-7,11-13,16,18,21,24H,3-5,8-10,14,28H2,1-2H3/t16?,18-,21-,24?/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-2,3-dihydro-1-benzofuran-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-2,3-dihydro-1-benzofuran-2-yl)methanone has a molecular weight of 478.57 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-2,3-dihydro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 70653151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).