tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate

C33H40F2N6O4 — CID 71003214

IUPACtert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate
SMILESCC1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](Cn2cccnc2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H40F2N6O4/c1-21-16-39(25(17-38-11-7-10-36-30(38)43)18-40(21)31(44)45-32(2,3)4)19-29(42)41-20-33(5,6)26-15-37-24(14-28(26)41)12-22-8-9-23(34)13-27(22)35/h7-11,13-15,21,25H,12,16-20H2,1-6H3/t21?,25-/m0/s1
InChIKeyDJVGGGYTVCCZOI-QBGQUKIHSA-N
MW622.72 g/mol
LogP4.14
Rot. Bonds6

About tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate

tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 71003214) has the molecular formula C33H40F2N6O4 and a molecular weight of 622.72 g/mol. Its IUPAC name is tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate
PubChem CID71003214
Molecular FormulaC33H40F2N6O4
Molecular Weight622.72 g/mol
Exact Mass622.31
IUPAC Nametert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate
SMILESCC1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](Cn2cccnc2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H40F2N6O4/c1-21-16-39(25(17-38-11-7-10-36-30(38)43)18-40(21)31(44)45-32(2,3)4)19-29(42)41-20-33(5,6)26-15-37-24(14-28(26)41)12-22-8-9-23(34)13-27(22)35/h7-11,13-15,21,25H,12,16-20H2,1-6H3/t21?,25-/m0/s1
InChIKeyDJVGGGYTVCCZOI-QBGQUKIHSA-N
XLogP4.14
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.72
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate (CID 71003214) is tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate is CC1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](Cn2cccnc2=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is DJVGGGYTVCCZOI-QBGQUKIHSA-N. The full InChI is InChI=1S/C33H40F2N6O4/c1-21-16-39(25(17-38-11-7-10-36-30(38)43)18-40(21)31(44)45-32(2,3)4)19-29(42)41-20-33(5,6)26-15-37-24(14-28(26)41)12-22-8-9-23(34)13-27(22)35/h7-11,13-15,21,25H,12,16-20H2,1-6H3/t21?,25-/m0/s1.
What are the key properties of tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate?
tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 622.72 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71003214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).