N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide

C20H20ClFN6O — CID 58386294

IUPACN-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3Cl)nc12)C1CNC1
InChIInChI=1S/C20H20ClFN6O/c21-15-4-3-13(22)8-14(15)17-2-1-6-27(17)18-5-7-28-19(26-18)16(11-24-28)25-20(29)12-9-23-10-12/h3-5,7-8,11-12,17,23H,1-2,6,9-10H2,(H,25,29)/t17-/m1/s1
InChIKeyFGISQBNZUPGHIN-QGZVFWFLSA-N
MW414.87 g/mol
LogP3.02
Rot. Bonds4

About N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide

N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide (PubChem CID 58386294) has the molecular formula C20H20ClFN6O and a molecular weight of 414.87 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide
PubChem CID58386294
Molecular FormulaC20H20ClFN6O
Molecular Weight414.87 g/mol
Exact Mass414.14
IUPAC NameN-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3Cl)nc12)C1CNC1
InChIInChI=1S/C20H20ClFN6O/c21-15-4-3-13(22)8-14(15)17-2-1-6-27(17)18-5-7-28-19(26-18)16(11-24-28)25-20(29)12-9-23-10-12/h3-5,7-8,11-12,17,23H,1-2,6,9-10H2,(H,25,29)/t17-/m1/s1
InChIKeyFGISQBNZUPGHIN-QGZVFWFLSA-N
XLogP3.02
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide?
The IUPAC name of N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide (CID 58386294) is N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide is O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3Cl)nc12)C1CNC1.
What is the InChIKey of N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide?
The InChIKey is FGISQBNZUPGHIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20ClFN6O/c21-15-4-3-13(22)8-14(15)17-2-1-6-27(17)18-5-7-28-19(26-18)16(11-24-28)25-20(29)12-9-23-10-12/h3-5,7-8,11-12,17,23H,1-2,6,9-10H2,(H,25,29)/t17-/m1/s1.
What are the key properties of N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide?
N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide has a molecular weight of 414.87 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]azetidine-3-carboxamide is sourced from PubChem (CID 58386294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).