tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate

C29H43F2N5O4 — CID 70980486

IUPACtert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate
SMILESCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCCC1=O)CC2(C)C
InChIInChI=1S/C29H43F2N5O4/c1-8-29(30,31)20-12-22-25(32-13-20)28(6,7)18-36(22)24(38)17-34-14-19(2)35(26(39)40-27(3,4)5)16-21(34)15-33-11-9-10-23(33)37/h12-13,19,21H,8-11,14-18H2,1-7H3/t19-,21+/m1/s1
InChIKeyRJNWLSIQFAXQFQ-CTNGQTDRSA-N
MW563.69 g/mol
LogP4.14
Rot. Bonds6

About tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 70980486) has the molecular formula C29H43F2N5O4 and a molecular weight of 563.69 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate
PubChem CID70980486
Molecular FormulaC29H43F2N5O4
Molecular Weight563.69 g/mol
Exact Mass563.33
IUPAC Nametert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate
SMILESCCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCCC1=O)CC2(C)C
InChIInChI=1S/C29H43F2N5O4/c1-8-29(30,31)20-12-22-25(32-13-20)28(6,7)18-36(22)24(38)17-34-14-19(2)35(26(39)40-27(3,4)5)16-21(34)15-33-11-9-10-23(33)37/h12-13,19,21H,8-11,14-18H2,1-7H3/t19-,21+/m1/s1
InChIKeyRJNWLSIQFAXQFQ-CTNGQTDRSA-N
XLogP4.14
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.69
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate (CID 70980486) is tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate is CCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCCC1=O)CC2(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is RJNWLSIQFAXQFQ-CTNGQTDRSA-N. The full InChI is InChI=1S/C29H43F2N5O4/c1-8-29(30,31)20-12-22-25(32-13-20)28(6,7)18-36(22)24(38)17-34-14-19(2)35(26(39)40-27(3,4)5)16-21(34)15-33-11-9-10-23(33)37/h12-13,19,21H,8-11,14-18H2,1-7H3/t19-,21+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 563.69 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 70980486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).