[7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate

C21H23F2N5O2 — CID 175378483

IUPAC[7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate
SMILESCc1nn2c([C@H]3CCCN(Cc4ccc(F)c(F)c4)C3)ccnc2c1COC(N)=O
InChIInChI=1S/C21H23F2N5O2/c1-13-16(12-30-21(24)29)20-25-7-6-19(28(20)26-13)15-3-2-8-27(11-15)10-14-4-5-17(22)18(23)9-14/h4-7,9,15H,2-3,8,10-12H2,1H3,(H2,24,29)/t15-/m0/s1
InChIKeyMHKIAALYJHPKCI-HNNXBMFYSA-N
MW415.44 g/mol
LogP3.29
Rot. Bonds5

About [7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate

[7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate (PubChem CID 175378483) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is [7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate.

Molecular Properties

Compound Name[7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate
PubChem CID175378483
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name[7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate
SMILESCc1nn2c([C@H]3CCCN(Cc4ccc(F)c(F)c4)C3)ccnc2c1COC(N)=O
InChIInChI=1S/C21H23F2N5O2/c1-13-16(12-30-21(24)29)20-25-7-6-19(28(20)26-13)15-3-2-8-27(11-15)10-14-4-5-17(22)18(23)9-14/h4-7,9,15H,2-3,8,10-12H2,1H3,(H2,24,29)/t15-/m0/s1
InChIKeyMHKIAALYJHPKCI-HNNXBMFYSA-N
XLogP3.29
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate?
The IUPAC name of [7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate (CID 175378483) is [7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate.
What is the SMILES notation for [7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate?
The canonical SMILES for [7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate is Cc1nn2c([C@H]3CCCN(Cc4ccc(F)c(F)c4)C3)ccnc2c1COC(N)=O.
What is the InChIKey of [7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate?
The InChIKey is MHKIAALYJHPKCI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-13-16(12-30-21(24)29)20-25-7-6-19(28(20)26-13)15-3-2-8-27(11-15)10-14-4-5-17(22)18(23)9-14/h4-7,9,15H,2-3,8,10-12H2,1H3,(H2,24,29)/t15-/m0/s1.
What are the key properties of [7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate?
[7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate has a molecular weight of 415.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-3-yl]methyl carbamate is sourced from PubChem (CID 175378483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).