4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide

C29H27F3N6O5S — CID 172606192

IUPAC4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(C#N)cc(-c4cnn(CC5CCS5(=O)=O)c4)cc3nn2C)cc(OC(F)F)c1C(=O)NCC1(F)CC1
InChIInChI=1S/C29H27F3N6O5S/c1-37-26(17-9-22(42-2)25(23(10-17)43-28(30)31)27(39)34-15-29(32)4-5-29)24-18(11-33)7-16(8-21(24)36-37)19-12-35-38(13-19)14-20-3-6-44(20,40)41/h7-10,12-13,20,28H,3-6,14-15H2,1-2H3,(H,34,39)
InChIKeyXRQBJHXIDMNVSU-UHFFFAOYSA-N
MW628.63 g/mol
LogP4.00
Rot. Bonds10

About 4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide

4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide (PubChem CID 172606192) has the molecular formula C29H27F3N6O5S and a molecular weight of 628.63 g/mol. Its IUPAC name is 4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide.

Molecular Properties

Compound Name4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide
PubChem CID172606192
Molecular FormulaC29H27F3N6O5S
Molecular Weight628.63 g/mol
Exact Mass628.17
IUPAC Name4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(C#N)cc(-c4cnn(CC5CCS5(=O)=O)c4)cc3nn2C)cc(OC(F)F)c1C(=O)NCC1(F)CC1
InChIInChI=1S/C29H27F3N6O5S/c1-37-26(17-9-22(42-2)25(23(10-17)43-28(30)31)27(39)34-15-29(32)4-5-29)24-18(11-33)7-16(8-21(24)36-37)19-12-35-38(13-19)14-20-3-6-44(20,40)41/h7-10,12-13,20,28H,3-6,14-15H2,1-2H3,(H,34,39)
InChIKeyXRQBJHXIDMNVSU-UHFFFAOYSA-N
XLogP4.00
TPSA141.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.63
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide?
The IUPAC name of 4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide (CID 172606192) is 4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide.
What is the SMILES notation for 4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide?
The canonical SMILES for 4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide is COc1cc(-c2c3c(C#N)cc(-c4cnn(CC5CCS5(=O)=O)c4)cc3nn2C)cc(OC(F)F)c1C(=O)NCC1(F)CC1.
What is the InChIKey of 4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide?
The InChIKey is XRQBJHXIDMNVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O5S/c1-37-26(17-9-22(42-2)25(23(10-17)43-28(30)31)27(39)34-15-29(32)4-5-29)24-18(11-33)7-16(8-21(24)36-37)19-12-35-38(13-19)14-20-3-6-44(20,40)41/h7-10,12-13,20,28H,3-6,14-15H2,1-2H3,(H,34,39).
What are the key properties of 4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide?
4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide has a molecular weight of 628.63 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-6-[1-[(1,1-dioxothietan-2-yl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-2-(difluoromethoxy)-N-[(1-fluorocyclopropyl)methyl]-6-methoxybenzamide is sourced from PubChem (CID 172606192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).