4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid

C28H28ClFN6O4 — CID 155414453

IUPAC4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)C(c1ncn2c1CCC2)n1cc2c(Cl)cc(-c3ccc(N4CCN(C(=O)O)CC4)cc3)c(F)c2n1
InChIInChI=1S/C28H28ClFN6O4/c1-2-40-27(37)26(25-22-4-3-9-35(22)16-31-25)36-15-20-21(29)14-19(23(30)24(20)32-36)17-5-7-18(8-6-17)33-10-12-34(13-11-33)28(38)39/h5-8,14-16,26H,2-4,9-13H2,1H3,(H,38,39)
InChIKeyAWUBLPKTGGJLRX-UHFFFAOYSA-N
MW567.02 g/mol
LogP4.59
Rot. Bonds6

About 4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid

4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid (PubChem CID 155414453) has the molecular formula C28H28ClFN6O4 and a molecular weight of 567.02 g/mol. Its IUPAC name is 4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid
PubChem CID155414453
Molecular FormulaC28H28ClFN6O4
Molecular Weight567.02 g/mol
Exact Mass566.18
IUPAC Name4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)C(c1ncn2c1CCC2)n1cc2c(Cl)cc(-c3ccc(N4CCN(C(=O)O)CC4)cc3)c(F)c2n1
InChIInChI=1S/C28H28ClFN6O4/c1-2-40-27(37)26(25-22-4-3-9-35(22)16-31-25)36-15-20-21(29)14-19(23(30)24(20)32-36)17-5-7-18(8-6-17)33-10-12-34(13-11-33)28(38)39/h5-8,14-16,26H,2-4,9-13H2,1H3,(H,38,39)
InChIKeyAWUBLPKTGGJLRX-UHFFFAOYSA-N
XLogP4.59
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.02
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid (CID 155414453) is 4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid is CCOC(=O)C(c1ncn2c1CCC2)n1cc2c(Cl)cc(-c3ccc(N4CCN(C(=O)O)CC4)cc3)c(F)c2n1.
What is the InChIKey of 4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is AWUBLPKTGGJLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O4/c1-2-40-27(37)26(25-22-4-3-9-35(22)16-31-25)36-15-20-21(29)14-19(23(30)24(20)32-36)17-5-7-18(8-6-17)33-10-12-34(13-11-33)28(38)39/h5-8,14-16,26H,2-4,9-13H2,1H3,(H,38,39).
What are the key properties of 4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid?
4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 567.02 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155414453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).