N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide

C21H22F2N6O2 — CID 67307029

IUPACN-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
SMILESCC1(O)CN(C(=O)Nc2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)C1
InChIInChI=1S/C21H22F2N6O2/c1-21(31)11-27(12-21)20(30)25-16-10-24-29-8-6-18(26-19(16)29)28-7-2-3-17(28)14-9-13(22)4-5-15(14)23/h4-6,8-10,17,31H,2-3,7,11-12H2,1H3,(H,25,30)
InChIKeyKTHSAJOEFMMLBZ-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.95
Rot. Bonds3

About N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide

N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide (PubChem CID 67307029) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
PubChem CID67307029
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC NameN-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
SMILESCC1(O)CN(C(=O)Nc2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)C1
InChIInChI=1S/C21H22F2N6O2/c1-21(31)11-27(12-21)20(30)25-16-10-24-29-8-6-18(26-19(16)29)28-7-2-3-17(28)14-9-13(22)4-5-15(14)23/h4-6,8-10,17,31H,2-3,7,11-12H2,1H3,(H,25,30)
InChIKeyKTHSAJOEFMMLBZ-UHFFFAOYSA-N
XLogP2.95
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 131983469
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide
CID 140872549
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 140791156
(2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid
CID 134279699
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
CID 58386308
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide;sulfuric acid
CID 67331500
1-tert-butyl-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 46188752
1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea
CID 162355525
1-(4-chlorophenyl)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 67331507
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxycyclobutane-1-carboxamide
CID 67329853
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide
CID 45273880
trans-(1S,3S)-N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxycyclopentane-1-carboxamide
CID 67329359

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide?
The IUPAC name of N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide (CID 67307029) is N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide.
What is the SMILES notation for N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide?
The canonical SMILES for N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide is CC1(O)CN(C(=O)Nc2cnn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)C1.
What is the InChIKey of N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide?
The InChIKey is KTHSAJOEFMMLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c1-21(31)11-27(12-21)20(30)25-16-10-24-29-8-6-18(26-19(16)29)28-7-2-3-17(28)14-9-13(22)4-5-15(14)23/h4-6,8-10,17,31H,2-3,7,11-12H2,1H3,(H,25,30).
What are the key properties of N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide?
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide is sourced from PubChem (CID 67307029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).