N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

C16H19F2N9O — CID 136529654

IUPACN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCn1ncc2c(N3CCN(C(=O)Nc4cnn(CC(F)F)c4)CC3)ncnc21
InChIInChI=1S/C16H19F2N9O/c1-24-14-12(7-21-24)15(20-10-19-14)25-2-4-26(5-3-25)16(28)23-11-6-22-27(8-11)9-13(17)18/h6-8,10,13H,2-5,9H2,1H3,(H,23,28)
InChIKeyGKKLHNQTHMVFDP-UHFFFAOYSA-N
MW391.39 g/mol
LogP1.18
Rot. Bonds4

About N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 136529654) has the molecular formula C16H19F2N9O and a molecular weight of 391.39 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID136529654
Molecular FormulaC16H19F2N9O
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC NameN-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCn1ncc2c(N3CCN(C(=O)Nc4cnn(CC(F)F)c4)CC3)ncnc21
InChIInChI=1S/C16H19F2N9O/c1-24-14-12(7-21-24)15(20-10-19-14)25-2-4-26(5-3-25)16(28)23-11-6-22-27(8-11)9-13(17)18/h6-8,10,13H,2-5,9H2,1H3,(H,23,28)
InChIKeyGKKLHNQTHMVFDP-UHFFFAOYSA-N
XLogP1.18
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 136529654) is N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is Cn1ncc2c(N3CCN(C(=O)Nc4cnn(CC(F)F)c4)CC3)ncnc21.
What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is GKKLHNQTHMVFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N9O/c1-24-14-12(7-21-24)15(20-10-19-14)25-2-4-26(5-3-25)16(28)23-11-6-22-27(8-11)9-13(17)18/h6-8,10,13H,2-5,9H2,1H3,(H,23,28).
What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 391.39 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 136529654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).