N-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H25FN6O4 — CID 135354425

IUPACN-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(O)[C@@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
InChIInChI=1S/C23H25FN6O4/c1-14(31)18(24)13-29-12-15-9-19(20(10-16(15)23(29)33)28-5-7-34-8-6-28)27-22(32)17-11-26-30-4-2-3-25-21(17)30/h2-4,9-11,14,18,31H,5-8,12-13H2,1H3,(H,27,32)/t14?,18-/m0/s1
InChIKeyLLKXTGHRARVIAO-IBYPIGCZSA-N
MW468.49 g/mol
LogP1.49
Rot. Bonds6

About N-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135354425) has the molecular formula C23H25FN6O4 and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135354425
Molecular FormulaC23H25FN6O4
Molecular Weight468.49 g/mol
Exact Mass468.19
IUPAC NameN-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(O)[C@@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
InChIInChI=1S/C23H25FN6O4/c1-14(31)18(24)13-29-12-15-9-19(20(10-16(15)23(29)33)28-5-7-34-8-6-28)27-22(32)17-11-26-30-4-2-3-25-21(17)30/h2-4,9-11,14,18,31H,5-8,12-13H2,1H3,(H,27,32)/t14?,18-/m0/s1
InChIKeyLLKXTGHRARVIAO-IBYPIGCZSA-N
XLogP1.49
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 51.49
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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Related Compounds

N-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135354409
N-[2-[2-fluoro-2-(oxetan-3-yl)ethyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137367560
N-[2-(2,2-difluoro-3-hydroxy-3-methylbutyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298092
N-[2-(2,2-difluoro-3-hydroxypropyl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298093
N-[6-morpholin-4-yl-1-oxo-2-(2-pyrrolidin-1-ylethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137367426
N-[6-morpholin-4-yl-1-oxo-2-(oxolan-3-ylmethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135354371
N-[2-(2-fluoro-3-hydroxy-3-methylbutyl)-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146483114
N-[6-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]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 135354459
N-[2-(1-hydroxy-2-methylpropan-2-yl)-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129283987
N-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2-fluoro-3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146483214
N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-6-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135354455
N-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[2-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 160659318

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135354425) is N-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(O)[C@@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O.
What is the InChIKey of N-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LLKXTGHRARVIAO-IBYPIGCZSA-N. The full InChI is InChI=1S/C23H25FN6O4/c1-14(31)18(24)13-29-12-15-9-19(20(10-16(15)23(29)33)28-5-7-34-8-6-28)27-22(32)17-11-26-30-4-2-3-25-21(17)30/h2-4,9-11,14,18,31H,5-8,12-13H2,1H3,(H,27,32)/t14?,18-/m0/s1.
What are the key properties of N-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-fluoro-3-hydroxybutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135354425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).