ethyl 2-[4-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate

C28H29F3N6O3 — CID 163388586

IUPACethyl 2-[4-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)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(C(F)F)cc(-c3ccc(N4CCOCC4)nc3)c(C)c2n1
InChIInChI=1S/C28H29F3N6O3/c1-3-40-28(38)26(25-22-10-18(29)13-36(22)15-33-25)37-14-21-20(27(30)31)11-19(16(2)24(21)34-37)17-4-5-23(32-12-17)35-6-8-39-9-7-35/h4-5,11-12,14-15,18,26-27H,3,6-10,13H2,1-2H3/t18-,26?/m1/s1
InChIKeyUAMWQTQRBLLLHG-QOBPCVTDSA-N
MW554.57 g/mol
LogP4.42
Rot. Bonds7

About ethyl 2-[4-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate

ethyl 2-[4-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate (PubChem CID 163388586) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is ethyl 2-[4-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)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-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
PubChem CID163388586
Molecular FormulaC28H29F3N6O3
Molecular Weight554.57 g/mol
Exact Mass554.23
IUPAC Nameethyl 2-[4-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)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(C(F)F)cc(-c3ccc(N4CCOCC4)nc3)c(C)c2n1
InChIInChI=1S/C28H29F3N6O3/c1-3-40-28(38)26(25-22-10-18(29)13-36(22)15-33-25)37-14-21-20(27(30)31)11-19(16(2)24(21)34-37)17-4-5-23(32-12-17)35-6-8-39-9-7-35/h4-5,11-12,14-15,18,26-27H,3,6-10,13H2,1-2H3/t18-,26?/m1/s1
InChIKeyUAMWQTQRBLLLHG-QOBPCVTDSA-N
XLogP4.42
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)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-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)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-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate (CID 163388586) is ethyl 2-[4-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)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-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)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-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)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(C(F)F)cc(-c3ccc(N4CCOCC4)nc3)c(C)c2n1.
What is the InChIKey of ethyl 2-[4-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
The InChIKey is UAMWQTQRBLLLHG-QOBPCVTDSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c1-3-40-28(38)26(25-22-10-18(29)13-36(22)15-33-25)37-14-21-20(27(30)31)11-19(16(2)24(21)34-37)17-4-5-23(32-12-17)35-6-8-39-9-7-35/h4-5,11-12,14-15,18,26-27H,3,6-10,13H2,1-2H3/t18-,26?/m1/s1.
What are the key properties of ethyl 2-[4-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
ethyl 2-[4-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate has a molecular weight of 554.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(difluoromethyl)-7-methyl-6-(6-morpholin-4-yl-3-pyridinyl)indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate is sourced from PubChem (CID 163388586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).