N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

C21H24F2N8O — CID 86896160

IUPACN-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCn1ncc2c(N3CCN(C(=O)NC4CCN(c5ccc(F)cc5F)C4)CC3)ncnc21
InChIInChI=1S/C21H24F2N8O/c1-28-19-16(11-26-28)20(25-13-24-19)29-6-8-30(9-7-29)21(32)27-15-4-5-31(12-15)18-3-2-14(22)10-17(18)23/h2-3,10-11,13,15H,4-9,12H2,1H3,(H,27,32)
InChIKeyWSFXRONLLHVLDE-UHFFFAOYSA-N
MW442.47 g/mol
LogP1.75
Rot. Bonds3

About N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 86896160) has the molecular formula C21H24F2N8O and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID86896160
Molecular FormulaC21H24F2N8O
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC NameN-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCn1ncc2c(N3CCN(C(=O)NC4CCN(c5ccc(F)cc5F)C4)CC3)ncnc21
InChIInChI=1S/C21H24F2N8O/c1-28-19-16(11-26-28)20(25-13-24-19)29-6-8-30(9-7-29)21(32)27-15-4-5-31(12-15)18-3-2-14(22)10-17(18)23/h2-3,10-11,13,15H,4-9,12H2,1H3,(H,27,32)
InChIKeyWSFXRONLLHVLDE-UHFFFAOYSA-N
XLogP1.75
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 139008973
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71990212
4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 47053328
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67066870
(2R)-2-amino-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 119840120
methyl (2R)-2-(4-fluorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetate
CID 26027381
1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 43088533
[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 163358224
N-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]propane-1-sulfonamide
CID 86776323
4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119840099
N-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 95614562
2-(4-chlorophenyl)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 16589637

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 86896160) is N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is Cn1ncc2c(N3CCN(C(=O)NC4CCN(c5ccc(F)cc5F)C4)CC3)ncnc21.
What is the InChIKey of N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is WSFXRONLLHVLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N8O/c1-28-19-16(11-26-28)20(25-13-24-19)29-6-8-30(9-7-29)21(32)27-15-4-5-31(12-15)18-3-2-14(22)10-17(18)23/h2-3,10-11,13,15H,4-9,12H2,1H3,(H,27,32).
What are the key properties of N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 86896160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).