[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone

C23H26F2N6O2 — CID 58030250

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(F)c(F)c3O)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H26F2N6O2/c1-13-11-31-19(27-22(13)29-9-7-14(26)12-29)10-17(28-31)18-4-2-3-8-30(18)23(33)15-5-6-16(24)20(25)21(15)32/h5-6,10-11,14,18,32H,2-4,7-9,12,26H2,1H3/t14-,18-/m0/s1
InChIKeyWLRIQROCUXDKJT-KSSFIOAISA-N
MW456.50 g/mol
LogP2.93
Rot. Bonds3

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone (PubChem CID 58030250) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 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]-(3,4-difluoro-2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone
PubChem CID58030250
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(F)c(F)c3O)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C23H26F2N6O2/c1-13-11-31-19(27-22(13)29-9-7-14(26)12-29)10-17(28-31)18-4-2-3-8-30(18)23(33)15-5-6-16(24)20(25)21(15)32/h5-6,10-11,14,18,32H,2-4,7-9,12,26H2,1H3/t14-,18-/m0/s1
InChIKeyWLRIQROCUXDKJT-KSSFIOAISA-N
XLogP2.93
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
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]-(3,4-difluoro-2-hydroxyphenyl)methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone (CID 58030250) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)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]-(3,4-difluoro-2-hydroxyphenyl)methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(F)c(F)c3O)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]-(3,4-difluoro-2-hydroxyphenyl)methanone?
The InChIKey is WLRIQROCUXDKJT-KSSFIOAISA-N. The full InChI is InChI=1S/C23H26F2N6O2/c1-13-11-31-19(27-22(13)29-9-7-14(26)12-29)10-17(28-31)18-4-2-3-8-30(18)23(33)15-5-6-16(24)20(25)21(15)32/h5-6,10-11,14,18,32H,2-4,7-9,12,26H2,1H3/t14-,18-/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]-(3,4-difluoro-2-hydroxyphenyl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,4-difluoro-2-hydroxyphenyl)methanone has a molecular weight of 456.50 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 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]-(3,4-difluoro-2-hydroxyphenyl)methanone is sourced from PubChem (CID 58030250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).