4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile

C25H22F2N6O — CID 170261954

IUPAC4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nn3c(N4CCC[C@@H](N)C4)ccnc23)cc1F
InChIInChI=1S/C25H22F2N6O/c1-34-21-7-6-15(11-20(21)27)23-24(16-4-5-17(13-28)19(26)12-16)31-33-22(8-9-30-25(23)33)32-10-2-3-18(29)14-32/h4-9,11-12,18H,2-3,10,14,29H2,1H3/t18-/m1/s1
InChIKeyZRODWYBABQJNGE-GOSISDBHSA-N
MW460.49 g/mol
LogP4.15
Rot. Bonds4

About 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile

4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile (PubChem CID 170261954) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile
PubChem CID170261954
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nn3c(N4CCC[C@@H](N)C4)ccnc23)cc1F
InChIInChI=1S/C25H22F2N6O/c1-34-21-7-6-15(11-20(21)27)23-24(16-4-5-17(13-28)19(26)12-16)31-33-22(8-9-30-25(23)33)32-10-2-3-18(29)14-32/h4-9,11-12,18H,2-3,10,14,29H2,1H3/t18-/m1/s1
InChIKeyZRODWYBABQJNGE-GOSISDBHSA-N
XLogP4.15
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile (CID 170261954) is 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nn3c(N4CCC[C@@H](N)C4)ccnc23)cc1F.
What is the InChIKey of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile?
The InChIKey is ZRODWYBABQJNGE-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-34-21-7-6-15(11-20(21)27)23-24(16-4-5-17(13-28)19(26)12-16)31-33-22(8-9-30-25(23)33)32-10-2-3-18(29)14-32/h4-9,11-12,18H,2-3,10,14,29H2,1H3/t18-/m1/s1.
What are the key properties of 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile?
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile has a molecular weight of 460.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 170261954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).