N-[6-[4-(3,3-difluoroazetidin-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

C28H32F3N7O3 — CID 137367190

IUPACN-[6-[4-(3,3-difluoroazetidin-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(N4CC(F)(F)C4)CC3)cc2C1=O
InChIInChI=1S/C28H32F3N7O3/c1-27(2,41)23(29)14-36-13-17-10-21(34-25(39)20-12-33-38-7-3-6-32-24(20)38)22(11-19(17)26(36)40)35-8-4-18(5-9-35)37-15-28(30,31)16-37/h3,6-7,10-12,18,23,41H,4-5,8-9,13-16H2,1-2H3,(H,34,39)/t23-/m1/s1
InChIKeyHSYLYLDWUSADHO-HSZRJFAPSA-N
MW571.60 g/mol
LogP2.97
Rot. Bonds7

About N-[6-[4-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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 137367190) has the molecular formula C28H32F3N7O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is N-[6-[4-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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 CID137367190
Molecular FormulaC28H32F3N7O3
Molecular Weight571.60 g/mol
Exact Mass571.25
IUPAC NameN-[6-[4-(3,3-difluoroazetidin-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(N4CC(F)(F)C4)CC3)cc2C1=O
InChIInChI=1S/C28H32F3N7O3/c1-27(2,41)23(29)14-36-13-17-10-21(34-25(39)20-12-33-38-7-3-6-32-24(20)38)22(11-19(17)26(36)40)35-8-4-18(5-9-35)37-15-28(30,31)16-37/h3,6-7,10-12,18,23,41H,4-5,8-9,13-16H2,1-2H3,(H,34,39)/t23-/m1/s1
InChIKeyHSYLYLDWUSADHO-HSZRJFAPSA-N
XLogP2.97
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 52.97
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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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 137367190) is N-[6-[4-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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(N4CC(F)(F)C4)CC3)cc2C1=O.
What is the InChIKey of N-[6-[4-(3,3-difluoroazetidin-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 HSYLYLDWUSADHO-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H32F3N7O3/c1-27(2,41)23(29)14-36-13-17-10-21(34-25(39)20-12-33-38-7-3-6-32-24(20)38)22(11-19(17)26(36)40)35-8-4-18(5-9-35)37-15-28(30,31)16-37/h3,6-7,10-12,18,23,41H,4-5,8-9,13-16H2,1-2H3,(H,34,39)/t23-/m1/s1.
What are the key properties of N-[6-[4-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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 571.60 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(3,3-difluoroazetidin-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 137367190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).