(2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C24H27F2N5O2 — CID 131996427

IUPAC(2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3c(F)cccc3F)cc2nc1N1C[C@@H](C)[C@@H](O)C1
InChIInChI=1S/C24H27F2N5O2/c1-14-11-29(13-20(14)32)23-15(2)12-31-21(27-23)10-18(28-31)19-8-3-4-9-30(19)24(33)22-16(25)6-5-7-17(22)26/h5-7,10,12,14,19-20,32H,3-4,8-9,11,13H2,1-2H3/t14-,19+,20+/m1/s1
InChIKeyPMBHJRGFRWUQFE-UAOJZALGSA-N
MW455.51 g/mol
LogP3.50
Rot. Bonds3

About (2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

(2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 131996427) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID131996427
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name(2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3c(F)cccc3F)cc2nc1N1C[C@@H](C)[C@@H](O)C1
InChIInChI=1S/C24H27F2N5O2/c1-14-11-29(13-20(14)32)23-15(2)12-31-21(27-23)10-18(28-31)19-8-3-4-9-30(19)24(33)22-16(25)6-5-7-17(22)26/h5-7,10,12,14,19-20,32H,3-4,8-9,11,13H2,1-2H3/t14-,19+,20+/m1/s1
InChIKeyPMBHJRGFRWUQFE-UAOJZALGSA-N
XLogP3.50
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 131996427) is (2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(F)cccc3F)cc2nc1N1C[C@@H](C)[C@@H](O)C1.
What is the InChIKey of (2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is PMBHJRGFRWUQFE-UAOJZALGSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-14-11-29(13-20(14)32)23-15(2)12-31-21(27-23)10-18(28-31)19-8-3-4-9-30(19)24(33)22-16(25)6-5-7-17(22)26/h5-7,10,12,14,19-20,32H,3-4,8-9,11,13H2,1-2H3/t14-,19+,20+/m1/s1.
What are the key properties of (2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
(2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 455.51 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 131996427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).