4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C27H26F3N9O — CID 122622812

IUPAC4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCOc1cccc(F)c1CN1CC(n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)CC(F)(F)C1
InChIInChI=1S/C27H26F3N9O/c1-37-25(9-11-32-37)34-26-31-10-8-21(33-26)17-6-7-23-22(12-17)35-36-39(23)18-13-27(29,30)16-38(14-18)15-19-20(28)4-3-5-24(19)40-2/h3-12,18H,13-16H2,1-2H3,(H,31,33,34)
InChIKeyBLYMFLYDSBKDJY-UHFFFAOYSA-N
MW549.56 g/mol
LogP4.60
Rot. Bonds7

About 4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 122622812) has the molecular formula C27H26F3N9O and a molecular weight of 549.56 g/mol. Its IUPAC name is 4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID122622812
Molecular FormulaC27H26F3N9O
Molecular Weight549.56 g/mol
Exact Mass549.22
IUPAC Name4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCOc1cccc(F)c1CN1CC(n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)CC(F)(F)C1
InChIInChI=1S/C27H26F3N9O/c1-37-25(9-11-32-37)34-26-31-10-8-21(33-26)17-6-7-23-22(12-17)35-36-39(23)18-13-27(29,30)16-38(14-18)15-19-20(28)4-3-5-24(19)40-2/h3-12,18H,13-16H2,1-2H3,(H,31,33,34)
InChIKeyBLYMFLYDSBKDJY-UHFFFAOYSA-N
XLogP4.60
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 122622812) is 4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is COc1cccc(F)c1CN1CC(n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)CC(F)(F)C1.
What is the InChIKey of 4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is BLYMFLYDSBKDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O/c1-37-25(9-11-32-37)34-26-31-10-8-21(33-26)17-6-7-23-22(12-17)35-36-39(23)18-13-27(29,30)16-38(14-18)15-19-20(28)4-3-5-24(19)40-2/h3-12,18H,13-16H2,1-2H3,(H,31,33,34).
What are the key properties of 4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 549.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 122622812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).