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

C28H34FN7O3 — CID 137367378

IUPACN-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(N4CCC4)CC3)cc2C1=O
InChIInChI=1S/C28H34FN7O3/c1-28(2,39)24(29)17-35-16-18-13-22(32-26(37)21-15-31-36-10-3-7-30-25(21)36)23(14-20(18)27(35)38)34-11-5-19(6-12-34)33-8-4-9-33/h3,7,10,13-15,19,24,39H,4-6,8-9,11-12,16-17H2,1-2H3,(H,32,37)/t24-/m1/s1
InChIKeyAWKNGNDTARBKOX-XMMPIXPASA-N
MW535.62 g/mol
LogP2.72
Rot. Bonds7

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

N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137367378) has the molecular formula C28H34FN7O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137367378
Molecular FormulaC28H34FN7O3
Molecular Weight535.62 g/mol
Exact Mass535.27
IUPAC NameN-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(N4CCC4)CC3)cc2C1=O
InChIInChI=1S/C28H34FN7O3/c1-28(2,39)24(29)17-35-16-18-13-22(32-26(37)21-15-31-36-10-3-7-30-25(21)36)23(14-20(18)27(35)38)34-11-5-19(6-12-34)33-8-4-9-33/h3,7,10,13-15,19,24,39H,4-6,8-9,11-12,16-17H2,1-2H3,(H,32,37)/t24-/m1/s1
InChIKeyAWKNGNDTARBKOX-XMMPIXPASA-N
XLogP2.72
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137367378) is N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(N4CCC4)CC3)cc2C1=O.
What is the InChIKey of N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AWKNGNDTARBKOX-XMMPIXPASA-N. The full InChI is InChI=1S/C28H34FN7O3/c1-28(2,39)24(29)17-35-16-18-13-22(32-26(37)21-15-31-36-10-3-7-30-25(21)36)23(14-20(18)27(35)38)34-11-5-19(6-12-34)33-8-4-9-33/h3,7,10,13-15,19,24,39H,4-6,8-9,11-12,16-17H2,1-2H3,(H,32,37)/t24-/m1/s1.
What are the key properties of N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 535.62 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(azetidin-1-yl)piperidin-1-yl]-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137367378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).