N-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H23ClFN5O2 — CID 122672415

IUPACN-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CC2(CCC(NC(=O)c3cnn4cccnc34)CC2)C(=O)N1c1ccc(F)cc1Cl
InChIInChI=1S/C23H23ClFN5O2/c1-14-12-23(22(32)30(14)19-4-3-15(25)11-18(19)24)7-5-16(6-8-23)28-21(31)17-13-27-29-10-2-9-26-20(17)29/h2-4,9-11,13-14,16H,5-8,12H2,1H3,(H,28,31)/t14-,16?,23?/m1/s1
InChIKeyDGUKSCLBLAHTDY-OIYNJGKWSA-N
MW455.92 g/mol
LogP4.01
Rot. Bonds3

About N-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122672415) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is N-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122672415
Molecular FormulaC23H23ClFN5O2
Molecular Weight455.92 g/mol
Exact Mass455.15
IUPAC NameN-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CC2(CCC(NC(=O)c3cnn4cccnc34)CC2)C(=O)N1c1ccc(F)cc1Cl
InChIInChI=1S/C23H23ClFN5O2/c1-14-12-23(22(32)30(14)19-4-3-15(25)11-18(19)24)7-5-16(6-8-23)28-21(31)17-13-27-29-10-2-9-26-20(17)29/h2-4,9-11,13-14,16H,5-8,12H2,1H3,(H,28,31)/t14-,16?,23?/m1/s1
InChIKeyDGUKSCLBLAHTDY-OIYNJGKWSA-N
XLogP4.01
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122672415) is N-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H]1CC2(CCC(NC(=O)c3cnn4cccnc34)CC2)C(=O)N1c1ccc(F)cc1Cl.
What is the InChIKey of N-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DGUKSCLBLAHTDY-OIYNJGKWSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-14-12-23(22(32)30(14)19-4-3-15(25)11-18(19)24)7-5-16(6-8-23)28-21(31)17-13-27-29-10-2-9-26-20(17)29/h2-4,9-11,13-14,16H,5-8,12H2,1H3,(H,28,31)/t14-,16?,23?/m1/s1.
What are the key properties of N-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 455.92 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2-(2-chloro-4-fluorophenyl)-3-methyl-1-oxo-2-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122672415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).