N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide

C20H22F2N8O — CID 170577622

IUPACN-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(cn1)c(N1CC3CC(C1)N3C)nn2-c1ccnc(C(C)(F)F)n1
InChIInChI=1S/C20H22F2N8O/c1-11(31)25-16-7-15-14(8-24-16)18(29-9-12-6-13(10-29)28(12)3)27-30(15)17-4-5-23-19(26-17)20(2,21)22/h4-5,7-8,12-13H,6,9-10H2,1-3H3,(H,24,25,31)
InChIKeyJTQXJAFKHBMZBD-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.17
Rot. Bonds4

About N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide

N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide (PubChem CID 170577622) has the molecular formula C20H22F2N8O and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
PubChem CID170577622
Molecular FormulaC20H22F2N8O
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC NameN-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(cn1)c(N1CC3CC(C1)N3C)nn2-c1ccnc(C(C)(F)F)n1
InChIInChI=1S/C20H22F2N8O/c1-11(31)25-16-7-15-14(8-24-16)18(29-9-12-6-13(10-29)28(12)3)27-30(15)17-4-5-23-19(26-17)20(2,21)22/h4-5,7-8,12-13H,6,9-10H2,1-3H3,(H,24,25,31)
InChIKeyJTQXJAFKHBMZBD-UHFFFAOYSA-N
XLogP2.17
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide?
The IUPAC name of N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide (CID 170577622) is N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide.
What is the SMILES notation for N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide?
The canonical SMILES for N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide is CC(=O)Nc1cc2c(cn1)c(N1CC3CC(C1)N3C)nn2-c1ccnc(C(C)(F)F)n1.
What is the InChIKey of N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide?
The InChIKey is JTQXJAFKHBMZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N8O/c1-11(31)25-16-7-15-14(8-24-16)18(29-9-12-6-13(10-29)28(12)3)27-30(15)17-4-5-23-19(26-17)20(2,21)22/h4-5,7-8,12-13H,6,9-10H2,1-3H3,(H,24,25,31).
What are the key properties of N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide?
N-[1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide has a molecular weight of 428.45 g/mol, XLogP of 2.17, 4 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-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 170577622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).