benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate

C28H30F2N8O3 — CID 175955973

IUPACbenzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCC(=O)Nc1cc2c(cn1)c(N1CCC(N(C)C(=O)OCc3ccccc3)C1)nn2-c1cc(C)nc(C(C)(F)F)n1
InChIInChI=1S/C28H30F2N8O3/c1-17-12-24(34-26(32-17)28(3,29)30)38-22-13-23(33-18(2)39)31-14-21(22)25(35-38)37-11-10-20(15-37)36(4)27(40)41-16-19-8-6-5-7-9-19/h5-9,12-14,20H,10-11,15-16H2,1-4H3,(H,31,33,39)
InChIKeyGYKQISZYWLWVQZ-UHFFFAOYSA-N
MW564.60 g/mol
LogP4.44
Rot. Bonds7

About benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate

benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 175955973) has the molecular formula C28H30F2N8O3 and a molecular weight of 564.60 g/mol. Its IUPAC name is benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID175955973
Molecular FormulaC28H30F2N8O3
Molecular Weight564.60 g/mol
Exact Mass564.24
IUPAC Namebenzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCC(=O)Nc1cc2c(cn1)c(N1CCC(N(C)C(=O)OCc3ccccc3)C1)nn2-c1cc(C)nc(C(C)(F)F)n1
InChIInChI=1S/C28H30F2N8O3/c1-17-12-24(34-26(32-17)28(3,29)30)38-22-13-23(33-18(2)39)31-14-21(22)25(35-38)37-11-10-20(15-37)36(4)27(40)41-16-19-8-6-5-7-9-19/h5-9,12-14,20H,10-11,15-16H2,1-4H3,(H,31,33,39)
InChIKeyGYKQISZYWLWVQZ-UHFFFAOYSA-N
XLogP4.44
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 175955973) is benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate is CC(=O)Nc1cc2c(cn1)c(N1CCC(N(C)C(=O)OCc3ccccc3)C1)nn2-c1cc(C)nc(C(C)(F)F)n1.
What is the InChIKey of benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is GYKQISZYWLWVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O3/c1-17-12-24(34-26(32-17)28(3,29)30)38-22-13-23(33-18(2)39)31-14-21(22)25(35-38)37-11-10-20(15-37)36(4)27(40)41-16-19-8-6-5-7-9-19/h5-9,12-14,20H,10-11,15-16H2,1-4H3,(H,31,33,39).
What are the key properties of benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate?
benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 564.60 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[6-acetamido-1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 175955973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).