2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid

C28H28Cl2FN5O3 — CID 155414039

IUPAC2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid
SMILESCC(O)C1CN(CCc2ccc(-c3cc(Cl)c4cn(C(C(=O)O)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)C1
InChIInChI=1S/C28H28Cl2FN5O3/c1-15(37)18-10-34(11-18)7-6-16-2-4-17(5-3-16)20-9-22(29)21-13-36(33-25(21)24(20)30)27(28(38)39)26-23-8-19(31)12-35(23)14-32-26/h2-5,9,13-15,18-19,27,37H,6-8,10-12H2,1H3,(H,38,39)/t15?,19-,27?/m1/s1
InChIKeyMZRWVEAGMVGODI-KZMSVNRASA-N
MW572.47 g/mol
LogP4.63
Rot. Bonds8

About 2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid

2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid (PubChem CID 155414039) has the molecular formula C28H28Cl2FN5O3 and a molecular weight of 572.47 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid
PubChem CID155414039
Molecular FormulaC28H28Cl2FN5O3
Molecular Weight572.47 g/mol
Exact Mass571.16
IUPAC Name2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid
SMILESCC(O)C1CN(CCc2ccc(-c3cc(Cl)c4cn(C(C(=O)O)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)C1
InChIInChI=1S/C28H28Cl2FN5O3/c1-15(37)18-10-34(11-18)7-6-16-2-4-17(5-3-16)20-9-22(29)21-13-36(33-25(21)24(20)30)27(28(38)39)26-23-8-19(31)12-35(23)14-32-26/h2-5,9,13-15,18-19,27,37H,6-8,10-12H2,1H3,(H,38,39)/t15?,19-,27?/m1/s1
InChIKeyMZRWVEAGMVGODI-KZMSVNRASA-N
XLogP4.63
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.47
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid (CID 155414039) is 2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid is CC(O)C1CN(CCc2ccc(-c3cc(Cl)c4cn(C(C(=O)O)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)C1.
What is the InChIKey of 2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid?
The InChIKey is MZRWVEAGMVGODI-KZMSVNRASA-N. The full InChI is InChI=1S/C28H28Cl2FN5O3/c1-15(37)18-10-34(11-18)7-6-16-2-4-17(5-3-16)20-9-22(29)21-13-36(33-25(21)24(20)30)27(28(38)39)26-23-8-19(31)12-35(23)14-32-26/h2-5,9,13-15,18-19,27,37H,6-8,10-12H2,1H3,(H,38,39)/t15?,19-,27?/m1/s1.
What are the key properties of 2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid?
2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid has a molecular weight of 572.47 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dichloro-6-[4-[2-[3-(1-hydroxyethyl)azetidin-1-yl]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid is sourced from PubChem (CID 155414039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).