3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide

C25H29F2N7O2 — CID 170641770

IUPAC3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide
SMILESCOc1nc(NC2CC(C)(C(=O)N(C)C)C2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C25H29F2N7O2/c1-14-28-18-7-6-15(10-19(18)33(14)13-20(26)27)17-8-9-34-21(17)22(36-5)30-24(31-34)29-16-11-25(2,12-16)23(35)32(3)4/h6-10,16,20H,11-13H2,1-5H3,(H,29,31)
InChIKeyBGHSXRIPLXVASJ-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.00
Rot. Bonds7

About 3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide

3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide (PubChem CID 170641770) has the molecular formula C25H29F2N7O2 and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide
PubChem CID170641770
Molecular FormulaC25H29F2N7O2
Molecular Weight497.55 g/mol
Exact Mass497.24
IUPAC Name3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide
SMILESCOc1nc(NC2CC(C)(C(=O)N(C)C)C2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C25H29F2N7O2/c1-14-28-18-7-6-15(10-19(18)33(14)13-20(26)27)17-8-9-34-21(17)22(36-5)30-24(31-34)29-16-11-25(2,12-16)23(35)32(3)4/h6-10,16,20H,11-13H2,1-5H3,(H,29,31)
InChIKeyBGHSXRIPLXVASJ-UHFFFAOYSA-N
XLogP4.00
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide?
The IUPAC name of 3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide (CID 170641770) is 3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide?
The canonical SMILES for 3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide is COc1nc(NC2CC(C)(C(=O)N(C)C)C2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12.
What is the InChIKey of 3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide?
The InChIKey is BGHSXRIPLXVASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O2/c1-14-28-18-7-6-15(10-19(18)33(14)13-20(26)27)17-8-9-34-21(17)22(36-5)30-24(31-34)29-16-11-25(2,12-16)23(35)32(3)4/h6-10,16,20H,11-13H2,1-5H3,(H,29,31).
What are the key properties of 3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide?
3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,N,1-trimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 170641770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).