1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid

C43H41FN8O5 — CID 166986361

IUPAC1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2nn3c(c2-n2ccn(-c4ccc5c(cnn5C)c4)c2=O)CN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2C2(C(=O)O)CC2)CC3)cc(C)c1F
InChIInChI=1S/C43H41FN8O5/c1-25-18-30(19-26(2)37(25)44)38-39(50-14-13-49(42(50)56)32-5-7-33-31(21-32)23-45-47(33)3)36-24-48(12-15-51(36)46-38)40(53)35-22-29-20-28(27-8-16-57-17-9-27)4-6-34(29)52(35)43(10-11-43)41(54)55/h4-7,13-14,18-23,27H,8-12,15-17,24H2,1-3H3,(H,54,55)
InChIKeyVVYBEESAVMNIOY-UHFFFAOYSA-N
MW768.85 g/mol
LogP6.21
Rot. Bonds7

About 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid

1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid (PubChem CID 166986361) has the molecular formula C43H41FN8O5 and a molecular weight of 768.85 g/mol. Its IUPAC name is 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid
PubChem CID166986361
Molecular FormulaC43H41FN8O5
Molecular Weight768.85 g/mol
Exact Mass768.32
IUPAC Name1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2nn3c(c2-n2ccn(-c4ccc5c(cnn5C)c4)c2=O)CN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2C2(C(=O)O)CC2)CC3)cc(C)c1F
InChIInChI=1S/C43H41FN8O5/c1-25-18-30(19-26(2)37(25)44)38-39(50-14-13-49(42(50)56)32-5-7-33-31(21-32)23-45-47(33)3)36-24-48(12-15-51(36)46-38)40(53)35-22-29-20-28(27-8-16-57-17-9-27)4-6-34(29)52(35)43(10-11-43)41(54)55/h4-7,13-14,18-23,27H,8-12,15-17,24H2,1-3H3,(H,54,55)
InChIKeyVVYBEESAVMNIOY-UHFFFAOYSA-N
XLogP6.21
TPSA134.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.85
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid (CID 166986361) is 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid is Cc1cc(-c2nn3c(c2-n2ccn(-c4ccc5c(cnn5C)c4)c2=O)CN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2C2(C(=O)O)CC2)CC3)cc(C)c1F.
What is the InChIKey of 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid?
The InChIKey is VVYBEESAVMNIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41FN8O5/c1-25-18-30(19-26(2)37(25)44)38-39(50-14-13-49(42(50)56)32-5-7-33-31(21-32)23-45-47(33)3)36-24-48(12-15-51(36)46-38)40(53)35-22-29-20-28(27-8-16-57-17-9-27)4-6-34(29)52(35)43(10-11-43)41(54)55/h4-7,13-14,18-23,27H,8-12,15-17,24H2,1-3H3,(H,54,55).
What are the key properties of 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid?
1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid has a molecular weight of 768.85 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166986361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).