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

C24H27F2N5O2 — CID 118667181

IUPAC(3,4-difluoro-2-hydroxyphenyl)-[(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)c3ccc(F)c(F)c3O)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C24H27F2N5O2/c1-14-8-10-29(12-14)23-15(2)13-31-20(27-23)11-18(28-31)19-5-3-4-9-30(19)24(33)16-6-7-17(25)21(26)22(16)32/h6-7,11,13-14,19,32H,3-5,8-10,12H2,1-2H3/t14-,19-/m0/s1
InChIKeyOWKBNGYQFDRBQD-LIRRHRJNSA-N
MW455.51 g/mol
LogP4.24
Rot. Bonds3

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

(3,4-difluoro-2-hydroxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 118667181) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is (3,4-difluoro-2-hydroxyphenyl)-[(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(3,4-difluoro-2-hydroxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID118667181
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name(3,4-difluoro-2-hydroxyphenyl)-[(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)c3ccc(F)c(F)c3O)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C24H27F2N5O2/c1-14-8-10-29(12-14)23-15(2)13-31-20(27-23)11-18(28-31)19-5-3-4-9-30(19)24(33)16-6-7-17(25)21(26)22(16)32/h6-7,11,13-14,19,32H,3-5,8-10,12H2,1-2H3/t14-,19-/m0/s1
InChIKeyOWKBNGYQFDRBQD-LIRRHRJNSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluoro-2-hydroxyphenyl)-[(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 (3,4-difluoro-2-hydroxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 118667181) is (3,4-difluoro-2-hydroxyphenyl)-[(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 (3,4-difluoro-2-hydroxyphenyl)-[(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 (3,4-difluoro-2-hydroxyphenyl)-[(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)c3ccc(F)c(F)c3O)cc2nc1N1CC[C@H](C)C1.
What is the InChIKey of (3,4-difluoro-2-hydroxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is OWKBNGYQFDRBQD-LIRRHRJNSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-14-8-10-29(12-14)23-15(2)13-31-20(27-23)11-18(28-31)19-5-3-4-9-30(19)24(33)16-6-7-17(25)21(26)22(16)32/h6-7,11,13-14,19,32H,3-5,8-10,12H2,1-2H3/t14-,19-/m0/s1.
What are the key properties of (3,4-difluoro-2-hydroxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
(3,4-difluoro-2-hydroxyphenyl)-[(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 455.51 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluoro-2-hydroxyphenyl)-[(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 118667181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).