ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate

C31H34Cl2FN5O3 — CID 155412869

IUPACethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(C4CCN(CCOC)CC4)cc3)c(Cl)c2n1
InChIInChI=1S/C31H34Cl2FN5O3/c1-3-42-31(40)30(29-26-14-22(34)16-38(26)18-35-29)39-17-24-25(32)15-23(27(33)28(24)36-39)21-6-4-19(5-7-21)20-8-10-37(11-9-20)12-13-41-2/h4-7,15,17-18,20,22,30H,3,8-14,16H2,1-2H3/t22-,30?/m1/s1
InChIKeyJWLPFZDNVVTGFC-VWRCBCJMSA-N
MW614.55 g/mol
LogP6.08
Rot. Bonds9

About ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate

ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate (PubChem CID 155412869) has the molecular formula C31H34Cl2FN5O3 and a molecular weight of 614.55 g/mol. Its IUPAC name is ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
PubChem CID155412869
Molecular FormulaC31H34Cl2FN5O3
Molecular Weight614.55 g/mol
Exact Mass613.20
IUPAC Nameethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(C4CCN(CCOC)CC4)cc3)c(Cl)c2n1
InChIInChI=1S/C31H34Cl2FN5O3/c1-3-42-31(40)30(29-26-14-22(34)16-38(26)18-35-29)39-17-24-25(32)15-23(27(33)28(24)36-39)21-6-4-19(5-7-21)20-8-10-37(11-9-20)12-13-41-2/h4-7,15,17-18,20,22,30H,3,8-14,16H2,1-2H3/t22-,30?/m1/s1
InChIKeyJWLPFZDNVVTGFC-VWRCBCJMSA-N
XLogP6.08
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate (CID 155412869) is ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate is CCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(C4CCN(CCOC)CC4)cc3)c(Cl)c2n1.
What is the InChIKey of ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
The InChIKey is JWLPFZDNVVTGFC-VWRCBCJMSA-N. The full InChI is InChI=1S/C31H34Cl2FN5O3/c1-3-42-31(40)30(29-26-14-22(34)16-38(26)18-35-29)39-17-24-25(32)15-23(27(33)28(24)36-39)21-6-4-19(5-7-21)20-8-10-37(11-9-20)12-13-41-2/h4-7,15,17-18,20,22,30H,3,8-14,16H2,1-2H3/t22-,30?/m1/s1.
What are the key properties of ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate has a molecular weight of 614.55 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7-dichloro-6-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate is sourced from PubChem (CID 155412869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).