N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H29FN6O4 — CID 146483090

IUPACN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OC3CCNCC3)cc2C1=O
InChIInChI=1S/C25H29FN6O4/c1-25(2,35)21(26)14-31-13-15-10-19(30-23(33)18-12-29-32-9-3-6-28-22(18)32)20(11-17(15)24(31)34)36-16-4-7-27-8-5-16/h3,6,9-12,16,21,27,35H,4-5,7-8,13-14H2,1-2H3,(H,30,33)/t21-/m1/s1
InChIKeyHTMCZDWYHCLVHN-OAQYLSRUSA-N
MW496.54 g/mol
LogP2.18
Rot. Bonds7

About N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146483090) has the molecular formula C25H29FN6O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146483090
Molecular FormulaC25H29FN6O4
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC NameN-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OC3CCNCC3)cc2C1=O
InChIInChI=1S/C25H29FN6O4/c1-25(2,35)21(26)14-31-13-15-10-19(30-23(33)18-12-29-32-9-3-6-28-22(18)32)20(11-17(15)24(31)34)36-16-4-7-27-8-5-16/h3,6,9-12,16,21,27,35H,4-5,7-8,13-14H2,1-2H3,(H,30,33)/t21-/m1/s1
InChIKeyHTMCZDWYHCLVHN-OAQYLSRUSA-N
XLogP2.18
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146483090) is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OC3CCNCC3)cc2C1=O.
What is the InChIKey of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HTMCZDWYHCLVHN-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29FN6O4/c1-25(2,35)21(26)14-31-13-15-10-19(30-23(33)18-12-29-32-9-3-6-28-22(18)32)20(11-17(15)24(31)34)36-16-4-7-27-8-5-16/h3,6,9-12,16,21,27,35H,4-5,7-8,13-14H2,1-2H3,(H,30,33)/t21-/m1/s1.
What are the key properties of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-piperidin-4-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146483090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).