(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one

C20H21F2N5O — CID 90654731

IUPAC(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one
SMILESCc1cc2ncc(N3C[C@H](CN)[C@@H](c4cc(F)ccc4F)CC3=O)c(C)n2n1
InChIInChI=1S/C20H21F2N5O/c1-11-5-19-24-9-18(12(2)27(19)25-11)26-10-13(8-23)15(7-20(26)28)16-6-14(21)3-4-17(16)22/h3-6,9,13,15H,7-8,10,23H2,1-2H3/t13-,15-/m0/s1
InChIKeyHACBGESEWXAWQO-ZFWWWQNUSA-N
MW385.42 g/mol
LogP2.72
Rot. Bonds3

About (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one

(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one (PubChem CID 90654731) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one
PubChem CID90654731
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one
SMILESCc1cc2ncc(N3C[C@H](CN)[C@@H](c4cc(F)ccc4F)CC3=O)c(C)n2n1
InChIInChI=1S/C20H21F2N5O/c1-11-5-19-24-9-18(12(2)27(19)25-11)26-10-13(8-23)15(7-20(26)28)16-6-14(21)3-4-17(16)22/h3-6,9,13,15H,7-8,10,23H2,1-2H3/t13-,15-/m0/s1
InChIKeyHACBGESEWXAWQO-ZFWWWQNUSA-N
XLogP2.72
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one?
The IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one (CID 90654731) is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one.
What is the SMILES notation for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one?
The canonical SMILES for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one is Cc1cc2ncc(N3C[C@H](CN)[C@@H](c4cc(F)ccc4F)CC3=O)c(C)n2n1.
What is the InChIKey of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one?
The InChIKey is HACBGESEWXAWQO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-11-5-19-24-9-18(12(2)27(19)25-11)26-10-13(8-23)15(7-20(26)28)16-6-14(21)3-4-17(16)22/h3-6,9,13,15H,7-8,10,23H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one?
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one has a molecular weight of 385.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)piperidin-2-one is sourced from PubChem (CID 90654731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).