(2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid

C27H39F2N5O5 — CID 118364468

IUPAC(2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid
SMILESCCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)N(C(=O)O)C[C@@H]1CN1C[C@H](C)OCC1=O
InChIInChI=1S/C27H39F2N5O5/c1-6-7-27(28,29)22-8-21-20(9-30-22)26(4,5)16-34(21)23(35)14-31-10-17(2)33(25(37)38)13-19(31)12-32-11-18(3)39-15-24(32)36/h8-9,17-19H,6-7,10-16H2,1-5H3,(H,37,38)/t17-,18+,19+/m1/s1
InChIKeyZCLWALRRIFHUKF-QYZOEREBSA-N
MW551.64 g/mol
LogP2.90
Rot. Bonds7

About (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid

(2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 118364468) has the molecular formula C27H39F2N5O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid
PubChem CID118364468
Molecular FormulaC27H39F2N5O5
Molecular Weight551.64 g/mol
Exact Mass551.29
IUPAC Name(2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid
SMILESCCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)N(C(=O)O)C[C@@H]1CN1C[C@H](C)OCC1=O
InChIInChI=1S/C27H39F2N5O5/c1-6-7-27(28,29)22-8-21-20(9-30-22)26(4,5)16-34(21)23(35)14-31-10-17(2)33(25(37)38)13-19(31)12-32-11-18(3)39-15-24(32)36/h8-9,17-19H,6-7,10-16H2,1-5H3,(H,37,38)/t17-,18+,19+/m1/s1
InChIKeyZCLWALRRIFHUKF-QYZOEREBSA-N
XLogP2.90
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid 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 (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid (CID 118364468) is (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid is CCCC(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)N(C(=O)O)C[C@@H]1CN1C[C@H](C)OCC1=O.
What is the InChIKey of (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is ZCLWALRRIFHUKF-QYZOEREBSA-N. The full InChI is InChI=1S/C27H39F2N5O5/c1-6-7-27(28,29)22-8-21-20(9-30-22)26(4,5)16-34(21)23(35)14-31-10-17(2)33(25(37)38)13-19(31)12-32-11-18(3)39-15-24(32)36/h8-9,17-19H,6-7,10-16H2,1-5H3,(H,37,38)/t17-,18+,19+/m1/s1.
What are the key properties of (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid?
(2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 551.64 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2S)-2-methyl-5-oxomorpholin-4-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118364468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).