N-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H22ClFN6O2 — CID 67471095

IUPACN-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCCCCCl)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12
InChIInChI=1S/C20H22ClFN6O2/c21-6-1-2-7-23-20(30)15-12-25-28-9-5-17(26-18(15)28)27-8-3-4-16(27)14-10-13(22)11-24-19(14)29/h5,9-12,16H,1-4,6-8H2,(H,23,30)(H,24,29)/t16-/m1/s1
InChIKeyLDLBXGJRHPFECW-MRXNPFEDSA-N
MW432.89 g/mol
LogP2.65
Rot. Bonds7

About N-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 67471095) has the molecular formula C20H22ClFN6O2 and a molecular weight of 432.89 g/mol. Its IUPAC name is N-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID67471095
Molecular FormulaC20H22ClFN6O2
Molecular Weight432.89 g/mol
Exact Mass432.15
IUPAC NameN-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCCCCCl)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12
InChIInChI=1S/C20H22ClFN6O2/c21-6-1-2-7-23-20(30)15-12-25-28-9-5-17(26-18(15)28)27-8-3-4-16(27)14-10-13(22)11-24-19(14)29/h5,9-12,16H,1-4,6-8H2,(H,23,30)(H,24,29)/t16-/m1/s1
InChIKeyLDLBXGJRHPFECW-MRXNPFEDSA-N
XLogP2.65
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorobutyl)-5-[2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67471097
N-(3-chloro-2-hydroxypropyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67471084
5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67471053
N-(3-chloro-2-oxopropyl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 86691729
tert-butyl N-[3-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propyl]carbamate
CID 66848072
tert-butyl 5-[[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pentanoate
CID 147781717
N-cyclopropyl-5-[(2R)-2-[5-fluoro-2-(hydroxymethyl)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68914782
5-[3-(5-fluoro-2-oxo-1H-pyridin-3-yl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 146530176
5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-N-(2-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67501570
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500507
5-[(2R)-2-(5-fluoro-2-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 68910098
5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67502090

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 67471095) is N-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NCCCCCl)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)c[nH]c3=O)nc12.
What is the InChIKey of N-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LDLBXGJRHPFECW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22ClFN6O2/c21-6-1-2-7-23-20(30)15-12-25-28-9-5-17(26-18(15)28)27-8-3-4-16(27)14-10-13(22)11-24-19(14)29/h5,9-12,16H,1-4,6-8H2,(H,23,30)(H,24,29)/t16-/m1/s1.
What are the key properties of N-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 432.89 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-5-[(2R)-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 67471095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).