(3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide

C22H26F2N8 — CID 151872341

IUPAC(3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide
SMILESC[C@H]1CN(/C(N)=N/c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CCN1
InChIInChI=1S/C22H26F2N8/c1-14-13-30(10-7-26-14)22(25)28-18-12-27-32-9-6-20(29-21(18)32)31-8-2-3-19(31)16-11-15(23)4-5-17(16)24/h4-6,9,11-12,14,19,26H,2-3,7-8,10,13H2,1H3,(H2,25,28)/t14-,19+/m0/s1
InChIKeySMYNXQMZRBFWPV-IFXJQAMLSA-N
MW440.50 g/mol
LogP2.59
Rot. Bonds3

About (3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide

(3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide (PubChem CID 151872341) has the molecular formula C22H26F2N8 and a molecular weight of 440.50 g/mol. Its IUPAC name is (3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide
PubChem CID151872341
Molecular FormulaC22H26F2N8
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name(3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide
SMILESC[C@H]1CN(/C(N)=N/c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CCN1
InChIInChI=1S/C22H26F2N8/c1-14-13-30(10-7-26-14)22(25)28-18-12-27-32-9-6-20(29-21(18)32)31-8-2-3-19(31)16-11-15(23)4-5-17(16)24/h4-6,9,11-12,14,19,26H,2-3,7-8,10,13H2,1H3,(H2,25,28)/t14-,19+/m0/s1
InChIKeySMYNXQMZRBFWPV-IFXJQAMLSA-N
XLogP2.59
TPSA87.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidin-3-ol
CID 121333491
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-ethynylpyrazolo[1,5-a]pyrimidine
CID 121395277
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110
2-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]-1-piperazin-1-ylethanone
CID 121395060
N'-cyclopropyl-N'-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]oxamide
CID 140663095
(3S)-N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 131983469
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(1-piperidin-4-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 121394926
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole
CID 121395278
(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
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(2-fluoro-2-methylpropyl)pyrazolo[1,5-a]pyrimidin-3-amine
CID 90788377
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 140791156

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide?
The IUPAC name of (3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide (CID 151872341) is (3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide.
What is the SMILES notation for (3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide?
The canonical SMILES for (3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide is C[C@H]1CN(/C(N)=N/c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CCN1.
What is the InChIKey of (3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide?
The InChIKey is SMYNXQMZRBFWPV-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H26F2N8/c1-14-13-30(10-7-26-14)22(25)28-18-12-27-32-9-6-20(29-21(18)32)31-8-2-3-19(31)16-11-15(23)4-5-17(16)24/h4-6,9,11-12,14,19,26H,2-3,7-8,10,13H2,1H3,(H2,25,28)/t14-,19+/m0/s1.
What are the key properties of (3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide?
(3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide has a molecular weight of 440.50 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 151872341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).