N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide

C18H18F2N8O2 — CID 170577373

IUPACN-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide
SMILESCN1CCN(c2nn(-c3ccnc(C(C)(F)F)n3)c3cc(NC=O)ncc23)CC1=O
InChIInChI=1S/C18H18F2N8O2/c1-18(19,20)17-21-4-3-14(24-17)28-12-7-13(23-10-29)22-8-11(12)16(25-28)27-6-5-26(2)15(30)9-27/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,22,23,29)
InChIKeyZBRPLNXHBJDYQS-UHFFFAOYSA-N
MW416.39 g/mol
LogP1.17
Rot. Bonds5

About N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide

N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide (PubChem CID 170577373) has the molecular formula C18H18F2N8O2 and a molecular weight of 416.39 g/mol. Its IUPAC name is N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide.

Molecular Properties

Compound NameN-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide
PubChem CID170577373
Molecular FormulaC18H18F2N8O2
Molecular Weight416.39 g/mol
Exact Mass416.15
IUPAC NameN-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide
SMILESCN1CCN(c2nn(-c3ccnc(C(C)(F)F)n3)c3cc(NC=O)ncc23)CC1=O
InChIInChI=1S/C18H18F2N8O2/c1-18(19,20)17-21-4-3-14(24-17)28-12-7-13(23-10-29)22-8-11(12)16(25-28)27-6-5-26(2)15(30)9-27/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,22,23,29)
InChIKeyZBRPLNXHBJDYQS-UHFFFAOYSA-N
XLogP1.17
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide?
The IUPAC name of N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide (CID 170577373) is N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide.
What is the SMILES notation for N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide?
The canonical SMILES for N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide is CN1CCN(c2nn(-c3ccnc(C(C)(F)F)n3)c3cc(NC=O)ncc23)CC1=O.
What is the InChIKey of N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide?
The InChIKey is ZBRPLNXHBJDYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N8O2/c1-18(19,20)17-21-4-3-14(24-17)28-12-7-13(23-10-29)22-8-11(12)16(25-28)27-6-5-26(2)15(30)9-27/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,22,23,29).
What are the key properties of N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide?
N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide has a molecular weight of 416.39 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(4-methyl-3-oxopiperazin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]formamide is sourced from PubChem (CID 170577373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).